1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 644180
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: n1c(onc1C1CC1)[C@H]1N(C(=O)CSc2nc(cs2)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C1CC1)CSc1scc(n1)C
• InChI: InChI=1S/C15H18N4O2S2/c1-9-7-22-15(16-9)23-8-12(20)19-6-2-3-11(19)14-17-13(18-21-14)10-4-5-10/h7,10-11H,2-6,8H2,1H3/t11-/m0/s1
• InChIKey: AAVOQBNJILPWAK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 3-cyclopropyl-5-((2S)-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}pyrrolidin-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 18.640718
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4523647
• LogD (pH = 7.4): 2.4524047
• Log P: 2.4524052
• 摩尔折射率: 89.8035 cm^3
• 极化性: 33.993538 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.12
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5