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

• ChemBase编号: 736043
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C17H21ClN2O4/c1-24-14-3-2-11(8-12(14)18)15(21)20-6-4-17(5-7-20)9-13(16(22)23)19-10-17/h2-3,8,13,19H,4-7,9-10H2,1H3,(H,22,23)
• InChIKey: OAXPSMABEYTYCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.05519
• Log P: -1.0551167
• 摩尔折射率: 89.6686 cm^3
• 极化性: 34.8046 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.4177923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0551348

Provided by Chembridge

• Log P: 1.17
• LOG S: -4.84
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2