8-[(3-chloro-2-methylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 452405
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1c(c(Cl)ccc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Nc1cccc(c1C)Cl)C(=O)O
• InChI: InChI=1S/C17H20ClN3O4/c1-10-12(18)3-2-4-13(10)19-16(25)21-7-5-17(6-8-21)11(15(23)24)9-14(22)20-17/h2-4,11H,5-9H2,1H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: CBRYQQCXTGIVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-2-methylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-chloro-2-methylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(3-chloro-2-methylphenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.893004
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.61076427
• LogD (pH = 7.4): -2.2155163
• Log P: 1.0016769
• 摩尔折射率: 92.9335 cm^3
• 极化性: 35.103725 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.64
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2