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

• ChemBase编号: 532363
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)CCc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCC1=CCCCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H34N4O2/c31-24(11-10-23-28-21-8-4-5-9-22(21)29-23)30-16-13-26(14-17-30)18-20(26)25(32)27-15-12-19-6-2-1-3-7-19/h4-6,8-9,20H,1-3,7,10-18H2,(H,27,32)(H,28,29)
• InChIKey: HKEPZWDOKQCVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(1H-benzimidazol-2-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: 11.824221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.302649
• LogD (pH = 7.4): 2.5323427
• Log P: 2.536344
• 摩尔折射率: 125.5134 cm^3
• 极化性: 49.628998 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.87
• LOG S: -5.96
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7