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

• ChemBase编号: 780560
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)NC(=O)CC2C(=O)O)NCc1ccccc1C
• InChI: InChI=1S/C19H25N3O4/c1-13-4-2-3-5-14(13)11-20-17(24)12-22-8-6-19(7-9-22)15(18(25)26)10-16(23)21-19/h2-5,15H,6-12H2,1H3,(H,20,24)(H,21,23)(H,25,26)
• InChIKey: JENYWVITRLFZOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.693839
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7817426
• LogD (pH = 7.4): -3.0872564
• Log P: -2.7891252
• 摩尔折射率: 96.1418 cm^3
• 极化性: 37.22373 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5