(1R,5S,6S)-N-(adamantan-1-yl)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 742975
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cocc1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cocc1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H28N2O2/c24-20(22-21-6-14-3-15(7-21)5-16(4-14)8-21)19-17-10-23(11-18(17)19)9-13-1-2-25-12-13/h1-2,12,14-19H,3-11H2,(H,22,24)/t14?,15?,16?,17-,18+,19+,21?
• InChIKey: AQPJPKXRZMKLHG-UUXOXCDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-(adamantan-1-yl)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-(adamantan-1-yl)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-1-adamantyl-3-(3-furylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7621887
• LogD (pH = 7.4): 1.0047069
• Log P: 2.013221
• 摩尔折射率: 95.7707 cm^3
• 极化性: 37.58685 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4