2-[4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]acetic acid

• ChemBase编号: 731482
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(CC(=O)O)cc1)CCC2)C1CC1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H28N2O3/c24-19-8-10-21(15-23(19)18-6-7-18)9-1-11-22(14-21)13-17-4-2-16(3-5-17)12-20(25)26/h2-5,18H,1,6-15H2,(H,25,26)
• InChIKey: UDZHDRDJGFFZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]acetic acid
• IUPAC传统名: [4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]acetic acid
• 别名: {4-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.027423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68088365
• LogD (pH = 7.4): -0.6816762
• Log P: -0.6731268
• 摩尔折射率: 100.1276 cm^3
• 极化性: 39.00608 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5