6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 531193
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1ccc(n3nc(cc3C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1nc(cc1C)C)NCCc1ccccn1
• InChI: InChI=1S/C27H31N5O2/c1-19-17-20(2)32(30-19)23-8-6-21(7-9-23)26(34)31-15-11-27(12-16-31)18-24(27)25(33)29-14-10-22-5-3-4-13-28-22/h3-9,13,17,24H,10-12,14-16,18H2,1-2H3,(H,29,33)
• InChIKey: FJGUXJIQFMZDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.287782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0811458
• LogD (pH = 7.4): 2.1258566
• Log P: 2.126458
• 摩尔折射率: 131.9879 cm^3
• 极化性: 50.622353 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -7.07
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6