3-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid

• ChemBase编号: 334417
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CCC(=O)O)CC2)C
• Canonical SMILES: OC(=O)CCN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-20-14-19(8-11-21(12-9-19)10-7-17(22)23)13-16(18(20)24)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,22,23)
• InChIKey: WSCNBVPXAUQJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid
• IUPAC传统名: 3-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid
• 别名: 3-(2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6088808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2677847
• LogD (pH = 7.4): -1.2661489
• Log P: -1.2644678
• 摩尔折射率: 92.6037 cm^3
• 极化性: 36.05674 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: 1.95
• LOG S: -3.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4