(1S,5R)-6-(cyclopropanesulfonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 845668
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C18H26N2O3S/c1-23-17-6-3-14(4-7-17)10-19-11-15-2-5-16(13-19)20(12-15)24(21,22)18-8-9-18/h3-4,6-7,15-16,18H,2,5,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: XZBRQSIIGQYBGF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropanesulfonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropanesulfonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylsulfonyl)-3-(4-methoxybenzyl)-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): -0.53606546
• LogD (pH = 7.4): 1.175295
• Log P: 1.6660532
• 摩尔折射率: 94.2664 cm^3
• 极化性: 37.75551 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: 2.29
• LOG S: -2.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4