N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide

• ChemBase编号: 131863
• 分子式: C22H39NO3S
• 平均质量: 397.61496
• 单一同位素质量: 397.26506511
• SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)O)CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)(C)C
• InChI: InChI=1S/C22H39NO3S/c1-21(2)17-13-14-22(21,20(24)15-17)16-27(25,26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h17-20,24H,3-16H2,1-2H3/t17-,20-,22-/m1/s1
• InChIKey: UOFKHCXOCUOSKA-NQSCKRDGSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• IUPAC传统名: N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• 别名: (+)-10-二环己基氨磺酰异冰片; (1R)-(+)-异冰片-10-磺基二环己酰胺; (1R)-10-(N,N-二环己基氨磺酰)异冰片; 1S-外型-N,N-二环己基-2-羟基-7,7-二甲基二环[2.2.1]庚烷-1-甲烷磺酰胺; (+)-N,N-二环己基-(1R)-异冰片-10-磺酰胺; (+)-10-Dicyclohexylsulfamoylisoborneol; (1R)-10-(N,N-Dicyclohexylsulfamoyl)isoborneol; (1R)-(+)-Isoborneol-10-sulfonic dicyclohexylamide; 1S-exo-N,N-Dicyclohexyl-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-methanesulfonamide; (+)-N,N-Dicyclohexyl-(1R)-isoborneol-10-sulfonamide

登记号

• CAS号: 96303-88-7
• MDL号: MFCD00151335
• Beilstein号: 4712057
• PubChem SID: 162226140; 24862670
• PubChem CID: 13395729

理论计算性质

• Acid pKa: 14.632606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8900967
• LogD (pH = 7.4): 3.8900967
• Log P: 3.8900967
• 摩尔折射率: 108.8402 cm^3
• 极化性: 44.26388 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 159-162 °C; 159-162 °C(lit.)
• 比旋光度: [α]20/D +25°, c = 0.8 in ethanol; [α]20/D +26±2°, c = 0.8% in ethanol

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0%; 98%
• Empirical Formula (Hill Notation): C22H39NO3S

详细说明

Sigma Aldrich - 36657

Other Notes
手性助剂，可使 O-烯酰基和烯醇化物衍生物的反应具有良好的非对映区别性1,2