N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(naphthalen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 359511
• 分子式: C27H34N2O
• 平均质量: 402.57166
• 单一同位素质量: 402.26711372
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C27H34N2O/c30-26(28-15-12-21-6-2-1-3-7-21)25-19-27(25)13-16-29(17-14-27)20-22-10-11-23-8-4-5-9-24(23)18-22/h4-6,8-11,18,25H,1-3,7,12-17,19-20H2,(H,28,30)
• InChIKey: UEOWGHJRSRMEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(naphthalen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(naphthalen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-(2-naphthylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.048258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3717242
• LogD (pH = 7.4): 2.945616
• Log P: 4.5926223
• 摩尔折射率: 124.6462 cm^3
• 极化性: 49.543842 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6