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

• ChemBase编号: 563827
• 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)NCCc1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-21-16(23)13-15(17(24)25)19(21)8-11-22(12-9-19)18(26)20-10-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,20,26)(H,24,25)
• InChIKey: CTGXWQAMYPWGRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1696157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2440339
• LogD (pH = 7.4): -2.9504485
• Log P: 0.10345277
• 摩尔折射率: 95.7934 cm^3
• 极化性: 36.922382 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4