(1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 525159
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: [C@H]1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)[C@H]2[C@@H]1CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O/c26-22(21-19-9-23-10-20(19)21)25-12-14-5-6-17(25)13-24(11-14)18-7-15-3-1-2-4-16(15)8-18/h1-4,14,17-21,23H,5-13H2/t14-,17+,19-,20+,21+/m0/s1
• InChIKey: DTDMZPTURBXCSP-DHSPWXPASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-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: 1
• LogD (pH = 5.5): -5.0379515
• LogD (pH = 7.4): -3.3017063
• Log P: 1.4277197
• 摩尔折射率: 102.8488 cm^3
• 极化性: 40.260326 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2