6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 321021
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCC1=CCCCC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H34N2O4/c29-24(9-7-20-6-8-22-23(16-20)32-18-31-22)28-14-11-26(12-15-28)17-21(26)25(30)27-13-10-19-4-2-1-3-5-19/h4,6,8,16,21H,1-3,5,7,9-15,17-18H2,(H,27,30)
• InChIKey: JZJHGCYMXPOMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.917455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0077083
• LogD (pH = 7.4): 3.0077088
• Log P: 3.0077088
• 摩尔折射率: 122.9444 cm^3
• 极化性: 47.773865 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7