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

• ChemBase编号: 334973
• 分子式: C15H22N4O2S2
• 平均质量: 354.49078
• 单一同位素质量: 354.11841796
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1sc(nn1)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H22N4O2S2/c1-10-17-18-15(23-10)22-7-6-16-14(21)11-8-13(20)19(9-11)12-4-2-3-5-12/h11-12H,2-9H2,1H3,(H,16,21)
• InChIKey: NLYSZZZKSBTUHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.916515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5467649
• LogD (pH = 7.4): 0.5467674
• Log P: 0.5467675
• 摩尔折射率: 92.6689 cm^3
• 极化性: 35.225655 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: 1.55
• LOG S: -3.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6