(1R,5S,6R)-3-cyclopropanecarbonyl-6-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 719623
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCC(CC1)OCc1cnccc1)CN(C(=O)C1CC1)C2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)OCc1cccnc1)C1CC1
• InChI: InChI=1S/C21H29N3O2/c25-21(16-3-4-16)24-12-19-18(20(19)13-24)11-23-8-5-17(6-9-23)26-14-15-2-1-7-22-10-15/h1-2,7,10,16-20H,3-6,8-9,11-14H2/t18-,19-,20+
• InChIKey: OZDYBWQZTPAIHG-OWZKRDHZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-cyclopropanecarbonyl-6-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6R)-3-cyclopropanecarbonyl-6-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-3-(cyclopropylcarbonyl)-6-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-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): -2.9135416
• LogD (pH = 7.4): -1.5876732
• Log P: 0.5293361
• 摩尔折射率: 100.7978 cm^3
• 极化性: 39.40144 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6