(1R,5S,6R)-3-[(3-methoxyphenyl)methyl]-N-[2-(pyridin-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 351426
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1ccncc1)CN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-26-17-4-2-3-16(11-17)12-24-13-18-19(14-24)20(18)21(25)23-10-7-15-5-8-22-9-6-15/h2-6,8-9,11,18-20H,7,10,12-14H2,1H3,(H,23,25)/t18-,19+,20+
• InChIKey: SLMVGTBGMAYXLK-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(3-methoxyphenyl)methyl]-N-[2-(pyridin-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-[(3-methoxyphenyl)methyl]-N-[2-(pyridin-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-(3-methoxybenzyl)-N-(2-pyridin-4-ylethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.302239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6584468
• LogD (pH = 7.4): 0.18492961
• Log P: 1.4193597
• 摩尔折射率: 101.3144 cm^3
• 极化性: 39.38896 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7