N-(3,5-dimethylphenyl)-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 329091
• 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)Nc1cc(cc(c1)C)C)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC2(CC1)CC2C(=O)Nc1cc(C)cc(c1)C)OC
• InChI: InChI=1S/C26H34N2O4/c1-17-10-18(2)12-20(11-17)27-25(29)21-15-26(21)6-8-28(9-7-26)16-19-13-23(31-4)24(32-5)14-22(19)30-3/h10-14,21H,6-9,15-16H2,1-5H3,(H,27,29)
• InChIKey: QGBQETBYYXPLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8716735
• LogD (pH = 7.4): 3.5900357
• Log P: 4.0992246
• 摩尔折射率: 127.9534 cm^3
• 极化性: 48.84114 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.16
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4