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

• ChemBase编号: 668925
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CC1=CCCCC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H30N4O2/c30-23(17-19-5-2-1-3-6-19)28-15-11-25(12-16-28)18-22(25)24(31)27-20-7-9-21(10-8-20)29-14-4-13-26-29/h4-5,7-10,13-14,22H,1-3,6,11-12,15-18H2,(H,27,31)
• InChIKey: ABZJIWLNTLIXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0301018
• LogD (pH = 7.4): 3.0301588
• Log P: 3.0301595
• 摩尔折射率: 123.129 cm^3
• 极化性: 46.84682 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5