(1R,5S,6R)-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 479694
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nn3c(c1)CN(C1CCCCC1)CCC3)CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H31N5O/c26-20(19-17-11-21-12-18(17)19)22-10-14-9-16-13-24(7-4-8-25(16)23-14)15-5-2-1-3-6-15/h9,15,17-19,21H,1-8,10-13H2,(H,22,26)/t17-,18+,19+
• InChIKey: URQGYHSXJXPTFC-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r*)-N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2436695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3692746
• LogD (pH = 7.4): -3.428085
• Log P: 0.45695633
• 摩尔折射率: 113.0578 cm^3
• 极化性: 39.70323 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4