1-methyl-8-{[(4-methylphenyl)methyl]carbamoyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 363560
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)NCc1ccc(cc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-13-3-5-14(6-4-13)12-20-18(26)22-9-7-19(8-10-22)15(17(24)25)11-16(23)21(19)2/h3-6,15H,7-12H2,1-2H3,(H,20,26)(H,24,25)
• InChIKey: OTJBYLQFMLCKOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2015257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9890317
• LogD (pH = 7.4): -2.704207
• Log P: 0.32821295
• 摩尔折射率: 96.0796 cm^3
• 极化性: 36.845764 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.91
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3