1-(4-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 613867
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(onc1C1CC1)[C@H]1N(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C16H19N3O2S/c1-10(20)14-7-11(9-22-14)8-19-6-2-3-13(19)16-17-15(18-21-16)12-4-5-12/h7,9,12-13H,2-6,8H2,1H3/t13-/m0/s1
• InChIKey: BFPVQSPPUBNRPY-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3739028
• LogD (pH = 7.4): 2.7690375
• Log P: 2.7773356
• 摩尔折射率: 85.759 cm^3
• 极化性: 32.19484 Å^3
• 极化表面积: 59.23 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: 0.42
• LOG S: -0.86
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5