3-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 363913
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: n1c(NC(=O)N2CC(CC2)C2CCCCC2)snc1C
• Canonical SMILES: O=C(N1CCC(C1)C1CCCCC1)Nc1snc(n1)C
• InChI: InChI=1S/C14H22N4OS/c1-10-15-13(20-17-10)16-14(19)18-8-7-12(9-18)11-5-3-2-4-6-11/h11-12H,2-9H2,1H3,(H,15,16,17,19)
• InChIKey: HDQWFYNZVAOABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 3-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1855333
• LogD (pH = 7.4): 3.1849341
• Log P: 3.1855469
• 摩尔折射率: 81.6735 cm^3
• 极化性: 30.193747 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2