2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetic acid

• ChemBase编号: 605923
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CC(=O)O)CC2)C
• Canonical SMILES: OC(=O)CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-18-16(22)14(13-5-3-2-4-6-13)11-17(18)7-9-19(10-8-17)12-15(20)21/h2-6,14H,7-12H2,1H3,(H,20,21)
• InChIKey: HEUUXQPLQUYSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetic acid
• IUPAC传统名: {1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetic acid
• 别名: (1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5084674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9799724
• LogD (pH = 7.4): -1.9842917
• Log P: -1.9800137
• 摩尔折射率: 83.2494 cm^3
• 极化性: 32.378925 Å^3
• 极化表面积: 60.85 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: 1.51
• LOG S: -4.76
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3