6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 324020
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(C(C2)C(=O)NCCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc(nn1C)C)NCCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-17-15-20(26(2)25-17)22(29)27-13-10-23(11-14-27)16-19(23)21(28)24-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16H2,1-2H3,(H,24,28)
• InChIKey: TZRNEONTWFYFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.398093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8212361
• LogD (pH = 7.4): 1.8213555
• Log P: 1.821357
• 摩尔折射率: 124.5931 cm^3
• 极化性: 43.103134 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -6.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6