(1R,5S,6R)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 594505
• 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]1C(=O)NCc1c(n(nc1)C)C)CN(C2)Cc1c2c(ncc1)cccc2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccnc2c1cccc2)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H25N5O/c1-14-16(10-25-26(14)2)9-24-22(28)21-18-12-27(13-19(18)21)11-15-7-8-23-20-6-4-3-5-17(15)20/h3-8,10,18-19,21H,9,11-13H2,1-2H3,(H,24,28)/t18-,19+,21+
• InChIKey: DYOPYYICLWKFBY-KXTWHKPSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2957735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9959936
• LogD (pH = 7.4): -0.50009215
• Log P: 1.2911183
• 摩尔折射率: 120.2275 cm^3
• 极化性: 42.883305 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.33
• LOG S: -3.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5