N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 411087
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)c1c[nH]nc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1c[nH]nc1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H28N4O2/c25-18(21-9-6-15-4-2-1-3-5-15)17-12-20(17)7-10-24(11-8-20)19(26)16-13-22-23-14-16/h4,13-14,17H,1-3,5-12H2,(H,21,25)(H,22,23)
• InChIKey: CHYPNYCHVVGNJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.973254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2638915
• LogD (pH = 7.4): 1.2627751
• Log P: 1.2639253
• 摩尔折射率: 102.2125 cm^3
• 极化性: 38.23354 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5