2-{9-[(3,5-dimethylphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 613082
• 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)Nc1cc(cc(c1)C)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)Nc2cc(C)cc(c2)C)CCC1=O
• InChI: InChI=1S/C20H27N3O4/c1-14-9-15(2)11-16(10-14)21-19(27)22-7-5-20(6-8-22)4-3-17(24)23(13-20)12-18(25)26/h9-11H,3-8,12-13H2,1-2H3,(H,21,27)(H,25,26)
• InChIKey: XBHCGFFRJHTJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(3,5-dimethylphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[(3,5-dimethylphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: (9-{[(3,5-dimethylphenyl)amino]carbonyl}-3-oxo-2,9-diazaspiro[5.5]undec-2-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8126638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.024162326
• LogD (pH = 7.4): -1.5423914
• Log P: 1.7141322
• 摩尔折射率: 102.7202 cm^3
• 极化性: 38.595066 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: 1.66
• LOG S: -3.34
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3