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

• ChemBase编号: 330871
• 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(ccc1)CC)CC2)CC(=O)O
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-2-15-4-3-5-16(12-15)21-19(27)22-10-8-20(9-11-22)7-6-17(24)23(14-20)13-18(25)26/h3-5,12H,2,6-11,13-14H2,1H3,(H,21,27)(H,25,26)
• InChIKey: FCRWLGFJRIGJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(3-ethylphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[(3-ethylphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: (9-{[(3-ethylphenyl)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): -0.0446904
• LogD (pH = 7.4): -1.6112442
• Log P: 1.6452795
• 摩尔折射率: 102.28 cm^3
• 极化性: 38.668972 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.74
• LOG S: -3.41
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4