(1R,5S,6S)-6-(azepane-1-carbonyl)-3-[2-methyl-2-(morpholin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 659804
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)CC(N1CCOCC1)(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)CC(N1CCOCC1)(C)C)N1CCCCCC1
• InChI: InChI=1S/C20H35N3O2/c1-20(2,23-9-11-25-12-10-23)15-21-13-16-17(14-21)18(16)19(24)22-7-5-3-4-6-8-22/h16-18H,3-15H2,1-2H3/t16-,17+,18+
• InChIKey: AFYNQTHEHRGWCV-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-(azepane-1-carbonyl)-3-[2-methyl-2-(morpholin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-(azepane-1-carbonyl)-3-[2-methyl-2-(morpholin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-(azepan-1-ylcarbonyl)-3-(2-methyl-2-morpholin-4-ylpropyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3977828
• LogD (pH = 7.4): -1.1954123
• Log P: 1.0730026
• 摩尔折射率: 100.8182 cm^3
• 极化性: 39.603333 Å^3
• 极化表面积: 36.02 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: 1.64
• LOG S: -3.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4