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

• ChemBase编号: 510360
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC3(C(C3)C(=O)Nc3ccc(SC)cc3)CC2)ccc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H30N4O2S/c1-18-15-19(2)31(29-18)22-6-4-5-20(16-22)26(33)30-13-11-27(12-14-30)17-24(27)25(32)28-21-7-9-23(34-3)10-8-21/h4-10,15-16,24H,11-14,17H2,1-3H3,(H,28,32)
• InChIKey: JIIGNUGTUCVLFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9456444
• LogD (pH = 7.4): 3.9469416
• Log P: 3.9469583
• 摩尔折射率: 139.6723 cm^3
• 极化性: 52.7124 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: 3.52
• LOG S: -8.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4