1-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 686689
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H28N6O/c1-21(2)17(24)19-7-12-6-13-10-22(4-3-5-23(13)20-12)11-16-14-8-18-9-15(14)16/h6,14-16,18H,3-5,7-11H2,1-2H3,(H,19,24)/t14-,15+,16+
• InChIKey: GHNRVQSVFDTDRY-ZSHCYNCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.134118
• LogD (pH = 7.4): -5.2438574
• Log P: -1.2277266
• 摩尔折射率: 105.0565 cm^3
• 极化性: 36.051018 Å^3
• 极化表面积: 65.43 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: -1.07
• LOG S: -2.02
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4