N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 355082
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1n(ccc1)c1cnccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccn1c1cccnc1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H34N4O/c31-25(28-14-10-21-6-2-1-3-7-21)24-18-26(24)11-16-29(17-12-26)20-23-9-5-15-30(23)22-8-4-13-27-19-22/h4-6,8-9,13,15,19,24H,1-3,7,10-12,14,16-18,20H2,(H,28,31)
• InChIKey: YAYVLRSRYIWXBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.998716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33778065
• LogD (pH = 7.4): 2.2087047
• Log P: 3.266993
• 摩尔折射率: 135.669 cm^3
• 极化性: 49.05233 Å^3
• 极化表面积: 50.16 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: 3.51
• LOG S: -4.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7