(2S,4R)-N-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 640514
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1nonc1C)Cc1c(ccs1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)Cc1nonc1C
• InChI: InChI=1S/C17H23N5O3S/c1-10-4-5-26-15(10)9-22-8-12(6-14(22)17(24)18-3)19-16(23)7-13-11(2)20-25-21-13/h4-5,12,14H,6-9H2,1-3H3,(H,18,24)(H,19,23)/t12-,14+/m1/s1
• InChIKey: DGTZYZXKHYTWGO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-{[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]amino}-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.585629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2008803
• LogD (pH = 7.4): 0.1972191
• Log P: 0.35808864
• 摩尔折射率: 98.3528 cm^3
• 极化性: 37.10427 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.45
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6