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

• ChemBase编号: 350520
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C27H36N2O2/c1-19-15-21(3)23(16-20(19)2)18-29-13-10-27(11-14-29)17-24(27)26(30)28-12-9-22-7-5-6-8-25(22)31-4/h5-8,15-16,24H,9-14,17-18H2,1-4H3,(H,28,30)
• InChIKey: BEKOBNMZCJCHGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.679332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6309931
• LogD (pH = 7.4): 3.1150835
• Log P: 4.9235544
• 摩尔折射率: 127.8774 cm^3
• 极化性: 49.28735 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6