(1R,5S,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase编号: 428101
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)Nc1ccc(c3nc4c([nH]3)cccc4)cc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H25N5O/c1-26(2)11-16-17-12-27(13-18(16)17)22(28)23-15-9-7-14(8-10-15)21-24-19-5-3-4-6-20(19)25-21/h3-10,16-18H,11-13H2,1-2H3,(H,23,28)(H,24,25)/t16-,17-,18+
• InChIKey: AAAMYSDPXGGQNP-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.510409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0463063
• LogD (pH = 7.4): 0.3771731
• Log P: 2.3828628
• 摩尔折射率: 121.6113 cm^3
• 极化性: 43.91817 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 2.27
• LOG S: -3.88
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4