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

• ChemBase编号: 628837
• 分子式: C18H23ClN2O5
• 平均质量: 382.83862
• 单一同位素质量: 382.12954953
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(c(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H23ClN2O5/c1-25-14-8-11(7-13(19)16(14)26-2)10-21-5-3-18(4-6-21)12(17(23)24)9-15(22)20-18/h7-8,12H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: OKOSQDZJXXHWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5939274
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.937166
• LogD (pH = 7.4): -2.1572266
• Log P: -1.9431224
• 摩尔折射率: 96.0283 cm^3
• 极化性: 37.561085 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.66
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5