4-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid

• ChemBase编号: 844935
• 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)CCN(Cc1ccc(C(=O)O)cc1)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c24-19-7-8-21(15-23(19)14-17-1-2-17)9-11-22(12-10-21)13-16-3-5-18(6-4-16)20(25)26/h3-6,17H,1-2,7-15H2,(H,25,26)
• InChIKey: IZKUEIPJTLAEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid
• 别名: 4-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6678753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49660078
• LogD (pH = 7.4): -0.49894753
• Log P: -0.49321854
• 摩尔折射率: 100.961 cm^3
• 极化性: 38.980038 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: 2.53
• LOG S: -3.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5