(2R)-N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-cyclohexyl-2-hydroxyacetamide

• ChemBase编号: 646666
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](C1CCCCC1)O)CCCN(C2)C(=O)C
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H28N4O3/c1-13(23)21-8-5-9-22-16(12-21)10-15(20-22)11-19-18(25)17(24)14-6-3-2-4-7-14/h10,14,17,24H,2-9,11-12H2,1H3,(H,19,25)/t17-/m1/s1
• InChIKey: IRKCTVBZIJUHJX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-cyclohexyl-2-hydroxyacetamide
• IUPAC传统名: (2R)-N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-cyclohexyl-2-hydroxyacetamide
• 别名: (2R)-N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-cyclohexyl-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.751424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08711707
• LogD (pH = 7.4): -0.08709087
• Log P: -0.08708866
• 摩尔折射率: 105.1367 cm^3
• 极化性: 36.37165 Å^3
• 极化表面积: 87.46 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: 0.39
• LOG S: -2.07
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4