(1R,5S,6R)-3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 405012
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncccc1)CN(C2)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)CC1=CC[C@H]2C[C@@H]1C2(C)C)NCc1ccccn1
• InChI: InChI=1S/C22H29N3O/c1-22(2)15-7-6-14(19(22)9-15)11-25-12-17-18(13-25)20(17)21(26)24-10-16-5-3-4-8-23-16/h3-6,8,15,17-20H,7,9-13H2,1-2H3,(H,24,26)/t15-,17-,18+,19-,20+/m0/s1
• InChIKey: WDARLKADQREFNI-MVBLQPKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R,5S,6R)-3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.131594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7030915
• LogD (pH = 7.4): -0.356888
• Log P: 1.6848359
• 摩尔折射率: 103.1971 cm^3
• 极化性: 40.31833 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.59
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5