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

• ChemBase编号: 556131
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1c(cc(cc1)O)Cl
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(cc1Cl)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H23ClN2O4/c1-12(22)20-6-4-18(5-7-20)9-16(17(24)25)21(11-18)10-13-2-3-14(23)8-15(13)19/h2-3,8,16,23H,4-7,9-11H2,1H3,(H,24,25)
• InChIKey: RGCLJTAWMNVHBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4254923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2034671
• LogD (pH = 7.4): -1.23864
• Log P: -1.2032179
• 摩尔折射率: 94.4231 cm^3
• 极化性: 36.756207 Å^3
• 极化表面积: 81.08 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: 1.29
• LOG S: -4.47
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3