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

• ChemBase编号: 355642
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC2(CC1)CC2C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C27H36N4O2/c1-33-25-10-6-5-9-24(25)31-20-22(18-29-31)19-30-15-12-27(13-16-30)17-23(27)26(32)28-14-11-21-7-3-2-4-8-21/h5-7,9-10,18,20,23H,2-4,8,11-17,19H2,1H3,(H,28,32)
• InChIKey: WXJODHRWVZZCEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0029168
• LogD (pH = 7.4): 2.7728934
• Log P: 3.531293
• 摩尔折射率: 133.0209 cm^3
• 极化性: 51.548817 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7