(1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 583297
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: [C@H]1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)[C@H]2[C@@H]1CNC2
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H26FN3O/c21-15-4-1-13(2-5-15)9-23-10-14-3-6-16(12-23)24(11-14)20(25)19-17-7-22-8-18(17)19/h1-2,4-5,14,16-19,22H,3,6-12H2/t14-,16+,17-,18+,19+/m0/s1
• InChIKey: XMBAOHJFGGOFKJ-IKLKHMQRSA-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-(4-fluorobenzyl)-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): -4.31047
• LogD (pH = 7.4): -2.417522
• Log P: 1.182105
• 摩尔折射率: 95.3304 cm^3
• 极化性: 37.108006 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: 1.45
• LOG S: -2.94
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3