1-cyclohexanecarbonyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 625000
• 分子式: C17H26N4O2S2
• 平均质量: 382.54394
• 单一同位素质量: 382.14971809
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCSc2sc(nn2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C17H26N4O2S2/c1-12-19-20-17(25-12)24-11-9-18-15(22)14-8-5-10-21(14)16(23)13-6-3-2-4-7-13/h13-14H,2-11H2,1H3,(H,18,22)
• InChIKey: OLZJDPVPQVMMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7956469
• LogD (pH = 7.4): 1.7956499
• Log P: 1.7956499
• 摩尔折射率: 101.8476 cm^3
• 极化性: 38.88628 Å^3
• 极化表面积: 75.19 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: 1.65
• LOG S: -3.4
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6