1-methyl-2-oxo-8-{[4-(propan-2-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 348251
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)16-6-4-15(5-7-16)13-22-10-8-20(9-11-22)17(19(24)25)12-18(23)21(20)3/h4-7,14,17H,8-13H2,1-3H3,(H,24,25)
• InChIKey: RYNHSELCSRYNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-{[4-(propan-2-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(4-isopropylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(4-isopropylbenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9616098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7931384
• LogD (pH = 7.4): -0.8007011
• Log P: -0.78664
• 摩尔折射率: 97.3846 cm^3
• 极化性: 37.817772 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.66
• LOG S: -3.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4