N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[3-(pyridin-3-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 484539
• 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)NCCC1=CCCCC1)CCN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCc1cccnc1)NCCC1=CCCCC1
• InChI: InChI=1S/C24H33N3O2/c28-22(9-8-20-7-4-13-25-18-20)27-15-11-24(12-16-27)17-21(24)23(29)26-14-10-19-5-2-1-3-6-19/h4-5,7,13,18,21H,1-3,6,8-12,14-17H2,(H,26,29)
• InChIKey: XXDZIUIRDVSTMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.881749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0748909
• LogD (pH = 7.4): 2.1654809
• Log P: 2.166803
• 摩尔折射率: 115.0206 cm^3
• 极化性: 44.40665 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: 1.18
• LOG S: -5.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7