(1R,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 479750
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H27N3O/c24-20(15-4-2-1-3-5-15)23-11-14-6-7-16(12-23)22(10-14)13-19-17-8-21-9-18(17)19/h1-5,14,16-19,21H,6-13H2/t14-,16-,17-,18+,19+/m1/s1
• InChIKey: LKPJBPFRSKJIRV-DBDQLMEASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-benzoyl-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): -5.4071803
• LogD (pH = 7.4): -3.8848717
• Log P: 1.1698853
• 摩尔折射率: 95.7147 cm^3
• 极化性: 37.242653 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.35
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3