8-(3-chloro-5-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 537953
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(cc(c1)OC)Cl)CC2
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H21ClN2O5/c1-20-15(22)10-14(17(24)25)18(20)3-5-21(6-4-18)16(23)11-7-12(19)9-13(8-11)26-2/h7-9,14H,3-6,10H2,1-2H3,(H,24,25)
• InChIKey: WRFJPGSSZGGAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloro-5-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3-chloro-5-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-chloro-5-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7894545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2116561
• LogD (pH = 7.4): -2.7664628
• Log P: 0.50073576
• 摩尔折射率: 94.7909 cm^3
• 极化性: 36.37905 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.6
• LOG S: -3.34
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3