9-(2-hydroxy-3-methylbutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 360783
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)C(C(C)C)O
• Canonical SMILES: OC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)C(C)C
• InChI: InChI=1S/C19H30N4O3/c1-14(2)17(25)18(26)22-9-6-19(7-10-22)5-3-16(24)23(12-19)8-4-15-11-20-13-21-15/h11,13-14,17,25H,3-10,12H2,1-2H3,(H,20,21)
• InChIKey: QJSCVEFSVZOQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-3-methylbutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-3-methylbutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-3-methylbutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.716674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92391443
• LogD (pH = 7.4): -0.18690078
• Log P: -0.13489372
• 摩尔折射率: 98.3577 cm^3
• 极化性: 38.21781 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.17
• LOG S: -3.3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5