6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 329783
• 分子式: C26H33ClN2O4
• 平均质量: 473.00422
• 单一同位素质量: 472.21288523
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC3C(=O)NCCc2ccccc2OC)c(cc1OC)Cl
• InChI: InChI=1S/C26H33ClN2O4/c1-31-22-7-5-4-6-18(22)8-11-28-25(30)20-16-26(20)9-12-29(13-10-26)17-19-14-23(32-2)24(33-3)15-21(19)27/h4-7,14-15,20H,8-13,16-17H2,1-3H3,(H,28,30)
• InChIKey: QVMVMNCTWNFZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-chloro-4,5-dimethoxybenzyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.882257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7323402
• LogD (pH = 7.4): 3.3471305
• Log P: 3.6719923
• 摩尔折射率: 130.485 cm^3
• 极化性: 50.877586 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.34
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6