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

• ChemBase编号: 493789
• 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)NCCc1ccccc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)NCCc2ccccc2)CCC1=O
• InChI: InChI=1S/C20H27N3O4/c24-17-6-8-20(15-23(17)14-18(25)26)9-12-22(13-10-20)19(27)21-11-7-16-4-2-1-3-5-16/h1-5H,6-15H2,(H,21,27)(H,25,26)
• InChIKey: HSOYFNWSAKVROE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8126693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0071146
• LogD (pH = 7.4): -2.573668
• Log P: 0.6828553
• 摩尔折射率: 100.447 cm^3
• 极化性: 38.755894 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5