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

• ChemBase编号: 736981
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(C)cccc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)Cc2ccccc2C)CCC1=O
• InChI: InChI=1S/C20H26N2O4/c1-15-4-2-3-5-16(15)12-18(24)21-10-8-20(9-11-21)7-6-17(23)22(14-20)13-19(25)26/h2-5H,6-14H2,1H3,(H,25,26)
• InChIKey: ZFBLGAYUXOCARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.803217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57174456
• LogD (pH = 7.4): -2.1335542
• Log P: 1.1273516
• 摩尔折射率: 97.2691 cm^3
• 极化性: 37.529907 Å^3
• 极化表面积: 77.92 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: 1.74
• LOG S: -3.3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4