6-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 397391
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(CC1)CC2C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C27H36N2O3/c1-19-16-25(32-4)20(2)15-22(19)18-29-13-10-27(11-14-29)17-23(27)26(30)28-12-9-21-7-5-6-8-24(21)31-3/h5-8,15-16,23H,9-14,17-18H2,1-4H3,(H,28,30)
• InChIKey: CROYNWPWTJDGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-methoxy-2,5-dimethylbenzyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.603845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.116406
• LogD (pH = 7.4): 2.7616947
• Log P: 4.2524614
• 摩尔折射率: 129.2994 cm^3
• 极化性: 50.025112 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6