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

• ChemBase编号: 591874
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)O)Cl)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H25ClN2O4/c1-2-7-22-12-19(11-15(22)18(25)26)5-8-21(9-6-19)17(24)13-3-4-16(23)14(20)10-13/h3-4,10,15,23H,2,5-9,11-12H2,1H3,(H,25,26)
• InChIKey: SVAAUWGFQGMUSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3844476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21276651
• LogD (pH = 7.4): -0.76669645
• Log P: -0.19925728
• 摩尔折射率: 99.7536 cm^3
• 极化性: 38.395336 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -4.96
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4