6-[2-(cyclohex-1-en-1-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 374646
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CC1=CCCCC1)NCCCc1ccncc1
• InChI: InChI=1S/C24H33N3O2/c28-22(17-20-5-2-1-3-6-20)27-15-10-24(11-16-27)18-21(24)23(29)26-12-4-7-19-8-13-25-14-9-19/h5,8-9,13-14,21H,1-4,6-7,10-12,15-18H2,(H,26,29)
• InChIKey: CKVRLHIOYIPXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(cyclohex-1-en-1-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(cyclohex-1-en-1-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-cyclohexen-1-ylacetyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.471151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0501018
• LogD (pH = 7.4): 2.1650596
• Log P: 2.166803
• 摩尔折射率: 115.0206 cm^3
• 极化性: 44.406555 Å^3
• 极化表面积: 62.3 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: 1.23
• LOG S: -5.21
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7