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

• ChemBase编号: 476995
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H23ClN2O4/c1-20-16(22)10-13(17(23)24)18(20)5-7-21(8-6-18)11-12-3-4-15(25-2)14(19)9-12/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: DLWKUQCXGJDDLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7647703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5651518
• LogD (pH = 7.4): -1.6936268
• Log P: -1.5652468
• 摩尔折射率: 94.4618 cm^3
• 极化性: 36.838203 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.4
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4