(1R,5S,6S)-N-(furan-3-ylmethyl)-N-methyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 610494
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1ncccc1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccn1)N(Cc1cocc1)C
• InChI: InChI=1S/C18H21N3O2/c1-20(8-13-5-7-23-12-13)18(22)17-15-10-21(11-16(15)17)9-14-4-2-3-6-19-14/h2-7,12,15-17H,8-11H2,1H3/t15-,16+,17+
• InChIKey: QWXWMZYHOQDMKA-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-(furan-3-ylmethyl)-N-methyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-(furan-3-ylmethyl)-N-methyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(3-furylmethyl)-N-methyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2997425
• LogD (pH = 7.4): 0.35436365
• Log P: 0.7337633
• 摩尔折射率: 86.9841 cm^3
• 极化性: 33.734367 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.49
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5