8-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 385567
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)(CC1)Cn1cncc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)C1(CC1)Cn1cncc1)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c22-13-9-12(14(23)24)17(19-13)3-6-21(7-4-17)15(25)16(1-2-16)10-20-8-5-18-11-20/h5,8,11-12H,1-4,6-7,9-10H2,(H,19,22)(H,23,24)
• InChIKey: WWNAEQPDBWAZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1197357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1954834
• LogD (pH = 7.4): -2.8933437
• Log P: -2.159274
• 摩尔折射率: 87.2788 cm^3
• 极化性: 33.789253 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: -1.87
• LOG S: -1.44
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4