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

• ChemBase编号: 527673
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H22N6O2S/c1-19-14(16-17-18-19)23-7-6-15-13(22)10-8-12(21)20(9-10)11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H,15,22)
• InChIKey: MVGSJTAYBVFNNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.028122386
• LogD (pH = 7.4): 0.028122531
• Log P: 0.02812254
• 摩尔折射率: 100.3736 cm^3
• 极化性: 33.38904 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.99
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6