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

• ChemBase编号: 380480
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)C(CC(=O)N3C)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C19H26N2O5/c1-20-17(22)11-16(18(23)24)19(20)4-6-21(7-5-19)12-13-8-14(25-2)10-15(9-13)26-3/h8-10,16H,4-7,11-12H2,1-3H3,(H,23,24)
• InChIKey: HHSNVZMUBDCKGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.724035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3443675
• LogD (pH = 7.4): -2.3972104
• Log P: -2.3420463
• 摩尔折射率: 96.1202 cm^3
• 极化性: 37.44904 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.03
• LOG S: -2.72
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5