8-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 416038
• 分子式: C18H23ClN2O5
• 平均质量: 382.83862
• 单一同位素质量: 382.12954953
• SMILES: c1(CN2CCC3(CC(NC3)C(=O)O)CC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC2(CC1)CNC(C2)C(=O)O)Cl
• InChI: InChI=1S/C18H23ClN2O5/c19-13-1-2-15(26-10-16(22)23)12(7-13)9-21-5-3-18(4-6-21)8-14(17(24)25)20-11-18/h1-2,7,14,20H,3-6,8-11H2,(H,22,23)(H,24,25)
• InChIKey: AECRAVDQDIJZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[2-(carboxymethoxy)-5-chlorobenzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6514848
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.660559
• LogD (pH = 7.4): -3.770988
• Log P: -3.6624558
• 摩尔折射率: 95.4241 cm^3
• 极化性: 37.675537 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.03
• LOG S: -4.94
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6