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

• ChemBase编号: 484959
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)O)Cl)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H23ClN2O3/c1-19-11-17(9-14(19)16(22)23)4-6-20(7-5-17)10-12-2-3-15(21)13(18)8-12/h2-3,8,14,21H,4-7,9-11H2,1H3,(H,22,23)
• InChIKey: GTCMUQJQLNDKEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6278377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2614875
• LogD (pH = 7.4): -1.6240314
• Log P: -1.3585973
• 摩尔折射率: 90.1519 cm^3
• 极化性: 35.20082 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -4.38
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3