(1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 715832
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1nc[nH]c1)CN(C2)CC1[C@@H]2C=C[C@H](C1)C2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)CC1C[C@@H]2C[C@H]1C=C2)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H26N4O/c24-19(21-4-3-15-7-20-11-22-15)18-16-9-23(10-17(16)18)8-14-6-12-1-2-13(14)5-12/h1-2,7,11-14,16-18H,3-6,8-10H2,(H,20,22)(H,21,24)/t12-,13+,14?,16-,17+,18+/m0/s1
• InChIKey: BRIYPPHYBFLBHM-DHSXIMMHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6S*)-3-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.101489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8705344
• LogD (pH = 7.4): -2.473322
• Log P: 0.39968893
• 摩尔折射率: 94.3281 cm^3
• 极化性: 36.184566 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6