2-{9-[3-(4-methylphenyl)propanoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 360585
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccc(cc1)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)CCc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C21H28N2O4/c1-16-2-4-17(5-3-16)6-7-18(24)22-12-10-21(11-13-22)9-8-19(25)23(15-21)14-20(26)27/h2-5H,6-15H2,1H3,(H,26,27)
• InChIKey: AUTVQSBDCFYNMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8032198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12717597
• LogD (pH = 7.4): -1.6889856
• Log P: 1.5719203
• 摩尔折射率: 101.8701 cm^3
• 极化性: 39.366604 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.84
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5