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

• ChemBase编号: 596593
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1ccc(cc1)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)Nc2ccc(cc2)C)CCC1=O)C
• InChI: InChI=1S/C20H27N3O4/c1-14-3-5-16(6-4-14)21-19(27)22-11-9-20(10-12-22)8-7-17(24)23(13-20)15(2)18(25)26/h3-6,15H,7-13H2,1-2H3,(H,21,27)(H,25,26)
• InChIKey: HDDPSSAUVSKVNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8344188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10050813
• LogD (pH = 7.4): -1.4767656
• Log P: 1.7694751
• 摩尔折射率: 102.1729 cm^3
• 极化性: 38.669342 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3