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

• ChemBase编号: 388353
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c(c(OCC)ccc1)O)CC2
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC2(CC1)CC2C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C26H34N2O4/c1-3-32-23-10-6-8-20(24(23)29)18-28-15-12-26(13-16-28)17-21(26)25(30)27-14-11-19-7-4-5-9-22(19)31-2/h4-10,21,29H,3,11-18H2,1-2H3,(H,27,30)
• InChIKey: FSGMIOGQLYEBDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.58714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09462279
• LogD (pH = 7.4): 1.6873987
• Log P: 2.6829793
• 摩尔折射率: 125.9465 cm^3
• 极化性: 48.934814 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6