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

• ChemBase编号: 425653
• 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)c1c(cc(cc1)Cl)OC)CC2
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H21ClN2O5/c1-20-15(22)10-13(17(24)25)18(20)5-7-21(8-6-18)16(23)12-4-3-11(19)9-14(12)26-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,24,25)
• InChIKey: OSTBVSVHMGFTMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6738772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3233169
• LogD (pH = 7.4): -2.8150783
• Log P: 0.50073576
• 摩尔折射率: 94.7909 cm^3
• 极化性: 36.382824 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: 1.28
• LOG S: -3.07
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3