6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 348660
• 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)NCCc1cc(OC)ccc1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C26H33ClN2O4/c1-31-20-6-4-5-18(15-20)9-12-28-25(30)21-16-26(21)10-13-29(14-11-26)17-19-7-8-22(32-2)24(33-3)23(19)27/h4-8,15,21H,9-14,16-17H2,1-3H3,(H,28,30)
• InChIKey: OQYSTBWAVIKSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-chloro-3,4-dimethoxybenzyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.882391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7220527
• LogD (pH = 7.4): 3.3414645
• Log P: 3.6719923
• 摩尔折射率: 130.485 cm^3
• 极化性: 50.90349 Å^3
• 极化表面积: 60.03 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.35
• 极化表面积: 60.03 Å^2