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

• ChemBase编号: 384444
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCCC3=CCCCC3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1[nH]c(cc1C)C)NCCC1=CCCCC1
• InChI: InChI=1S/C23H33N3O2/c1-16-14-17(2)25-20(16)22(28)26-12-9-23(10-13-26)15-19(23)21(27)24-11-8-18-6-4-3-5-7-18/h6,14,19,25H,3-5,7-13,15H2,1-2H3,(H,24,27)
• InChIKey: ZEQRTLPDBXXUHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9790745
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6726086
• LogD (pH = 7.4): 2.6726093
• Log P: 2.6726093
• 摩尔折射率: 113.3523 cm^3
• 极化性: 42.646057 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -6.21
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5