(1R,5S,6R)-3-[(4-acetamidophenyl)methyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 589275
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cnccc1)CN(C2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-14(26)24-17-6-4-15(5-7-17)11-25-12-18-19(13-25)20(18)21(27)23-10-16-3-2-8-22-9-16/h2-9,18-20H,10-13H2,1H3,(H,23,27)(H,24,26)/t18-,19+,20+
• InChIKey: IMFNFPQDZOGMRQ-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(4-acetamidophenyl)methyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-[(4-acetamidophenyl)methyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-[4-(acetylamino)benzyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.300844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6069114
• LogD (pH = 7.4): -0.84604055
• Log P: 0.52608013
• 摩尔折射率: 104.9592 cm^3
• 极化性: 39.90554 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.57
• LOG S: -1.38
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6