8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 561199
• 分子式: C17H20ClFN2O3
• 平均质量: 354.8037032
• 单一同位素质量: 354.11464841
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCC2(CC1)CNC(C2)C(=O)O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H20ClFN2O3/c18-12-2-1-3-13(19)11(12)8-15(22)21-6-4-17(5-7-21)9-14(16(23)24)20-10-17/h1-3,14,20H,4-10H2,(H,23,24)
• InChIKey: UZVNMCTXPLLAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6445078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7746117
• LogD (pH = 7.4): -0.7746467
• Log P: -0.77457964
• 摩尔折射率: 87.4732 cm^3
• 极化性: 34.023403 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -4.8
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3