8-(4-chloro-2-hydroxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 836974
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(cc(cc1)Cl)O
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C17H21ClN2O4/c1-19-10-17(9-13(19)16(23)24)4-6-20(7-5-17)15(22)12-3-2-11(18)8-14(12)21/h2-3,8,13,21H,4-7,9-10H2,1H3,(H,23,24)
• InChIKey: QTXKXLKPGLQXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-2-hydroxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-chloro-2-hydroxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(4-chloro-2-hydroxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1718931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43218488
• LogD (pH = 7.4): -0.70886105
• Log P: -0.4278748
• 摩尔折射率: 90.481 cm^3
• 极化性: 34.723827 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -4.44
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2