N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-propyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 855620
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H26N4O2S/c1-2-6-14-16(24-20-19-14)17(23)18-13-9-15(22)21(11-13)10-12-7-4-3-5-8-12/h12-13H,2-11H2,1H3,(H,18,23)
• InChIKey: KSPBKGIAHDKMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-propyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-propyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-propyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.554781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4031413
• LogD (pH = 7.4): 2.4028757
• Log P: 2.4031448
• 摩尔折射率: 93.7804 cm^3
• 极化性: 35.62502 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: 2.77
• LOG S: -4.12
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6