(1S,5R)-6-(cyclopropanesulfonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 684792
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: S(=O)(=O)(N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C1CC1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C19H26N2O2S/c22-24(23,19-7-8-19)21-12-14-5-6-17(21)13-20(11-14)18-9-15-3-1-2-4-16(15)10-18/h1-4,14,17-19H,5-13H2/t14-,17+/m0/s1
• InChIKey: BIRGQCINASOPTM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropanesulfonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropanesulfonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylsulfonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7444828
• LogD (pH = 7.4): 0.9859003
• Log P: 2.2120411
• 摩尔折射率: 95.538 cm^3
• 极化性: 38.03237 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2