N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 326189
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC3C(=O)NCCC2=CCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C26H38N2O4/c1-30-22-15-20(16-23(31-2)24(22)32-3)18-28-13-10-26(11-14-28)17-21(26)25(29)27-12-9-19-7-5-4-6-8-19/h7,15-16,21H,4-6,8-14,17-18H2,1-3H3,(H,27,29)
• InChIKey: WAYDJJCZVZWVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-(3,4,5-trimethoxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.745273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7475233
• LogD (pH = 7.4): 2.4996786
• Log P: 3.130132
• 摩尔折射率: 127.5856 cm^3
• 极化性: 49.49431 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: 3.07
• LOG S: -4.45
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6