6-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 319806
• 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(cc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC2(CC1)CC2C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C25H32N2O4/c1-30-20-8-7-19(22(28)15-20)17-27-13-10-25(11-14-27)16-21(25)24(29)26-12-9-18-5-3-4-6-23(18)31-2/h3-8,15,21,28H,9-14,16-17H2,1-2H3,(H,26,29)
• InChIKey: HPGPPIRVRWNCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-hydroxy-4-methoxybenzyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.217501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23062605
• LogD (pH = 7.4): 1.3552912
• Log P: 2.0559778
• 摩尔折射率: 121.1979 cm^3
• 极化性: 47.091652 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: 2.53
• LOG S: -3.61
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6