N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 316328
• 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(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H34N4O/c31-25(27-14-11-20-7-3-1-4-8-20)23-17-26(23)12-15-30(16-13-26)19-22-18-28-29-24(22)21-9-5-2-6-10-21/h2,5-7,9-10,18,23H,1,3-4,8,11-17,19H2,(H,27,31)(H,28,29)
• InChIKey: XVGFDBAWEFKXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8700853
• LogD (pH = 7.4): 2.5545309
• Log P: 3.9404054
• 摩尔折射率: 126.6476 cm^3
• 极化性: 49.740414 Å^3
• 极化表面积: 61.02 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: 3.67
• LOG S: -4.77
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7