8-[(benzylcarbamoyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 496493
• 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(CC(=O)NCc1ccccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-21-17(24)11-15(18(25)26)19(21)7-9-22(10-8-19)13-16(23)20-12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,20,23)(H,25,26)
• InChIKey: OMCOBXJGFJRXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(benzylcarbamoyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(benzylcarbamoyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[2-(benzylamino)-2-oxoethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7658777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0717564
• LogD (pH = 7.4): -3.3468096
• Log P: -3.079615
• 摩尔折射率: 95.9973 cm^3
• 极化性: 37.298508 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5