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

• ChemBase编号: 396809
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H22N2O4/c1-22-18(24)13-17(20(26)27)21(22)9-11-23(12-10-21)19(25)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,17H,9-13H2,1H3,(H,26,27)
• InChIKey: KRZPMYFDRRGBQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.149709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3225569
• LogD (pH = 7.4): -2.0232
• Log P: 1.0438391
• 摩尔折射率: 99.9731 cm^3
• 极化性: 39.3435 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2