(1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxy-3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 624500
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H28N2O3S/c1-14-9-18(7-8-19(14)24-2)25(22,23)21-12-16-5-6-17(13-21)20(11-16)10-15-3-4-15/h7-9,15-17H,3-6,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SMBIIUZUBULLSQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxy-3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxy-3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(4-methoxy-3-methylphenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09744318
• LogD (pH = 7.4): 1.6761118
• Log P: 2.5801618
• 摩尔折射率: 99.3272 cm^3
• 极化性: 39.484066 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4