(1R,5S,6R)-N-({5-cyclobutanecarbonyl-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: 832186
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nn3c(c1)CN(C(=O)C1CCC1)CCC3)CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N5O2/c25-18(17-15-9-20-10-16(15)17)21-8-13-7-14-11-23(5-2-6-24(14)22-13)19(26)12-3-1-4-12/h7,12,15-17,20H,1-6,8-11H2,(H,21,25)/t15-,16+,17+
• InChIKey: XBWHAZXLZMNUSC-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-({5-cyclobutanecarbonyl-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-cyclobutanecarbonyl-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-(cyclobutylcarbonyl)-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: 14.03134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.130482
• LogD (pH = 7.4): -3.962493
• Log P: -0.891055
• 摩尔折射率: 108.315 cm^3
• 极化性: 37.649174 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.92
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4