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

• ChemBase编号: 686990
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)C1(CC1)c1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H24N2O4/c1-21-16(23)13-15(17(24)25)20(21)9-11-22(12-10-20)18(26)19(7-8-19)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,24,25)
• InChIKey: BSNPEPNQPOXLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1501527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6961712
• LogD (pH = 7.4): -2.396946
• Log P: 0.6698024
• 摩尔折射率: 94.8476 cm^3
• 极化性: 36.884846 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.89
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3