(2S,4R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 736546
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1sccc1)Cc1nc(ccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(n1)C)NC(=O)Cc1cccs1
• InChI: InChI=1S/C19H24N4O2S/c1-13-5-3-6-14(21-13)11-23-12-15(9-17(23)19(25)20-2)22-18(24)10-16-7-4-8-26-16/h3-8,15,17H,9-12H2,1-2H3,(H,20,25)(H,22,24)/t15-,17+/m1/s1
• InChIKey: GYIJCBUDEYXOOG-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-4-[(2-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.93798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3506194
• LogD (pH = 7.4): 0.7261485
• Log P: 0.73377115
• 摩尔折射率: 100.6339 cm^3
• 极化性: 39.24083 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.43
• LOG S: -1.56
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6