6-[(2-hydroxy-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 324043
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c(c(OC)ccc1)O)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cccc(c1O)OC
• InChI: InChI=1S/C25H32N2O4/c1-30-21-8-4-3-6-18(21)10-13-26-24(29)20-16-25(20)11-14-27(15-12-25)17-19-7-5-9-22(31-2)23(19)28/h3-9,20,28H,10-17H2,1-2H3,(H,26,29)
• InChIKey: NPNXUVVYSWMQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-hydroxy-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-hydroxy-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-hydroxy-3-methoxybenzyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.595937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2636915
• LogD (pH = 7.4): 1.3282378
• Log P: 2.3309112
• 摩尔折射率: 121.1979 cm^3
• 极化性: 47.093163 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.61
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6