(2S,4R)-4-amino-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 441721
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1sc(nc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cnc(s1)c1ccccc1)N
• InChI: InChI=1S/C16H20N4OS/c1-18-15(21)14-7-12(17)9-20(14)10-13-8-19-16(22-13)11-5-3-2-4-6-11/h2-6,8,12,14H,7,9-10,17H2,1H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: FFECSLHMCKEHIA-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.3252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0727625
• LogD (pH = 7.4): -0.95107275
• Log P: 0.9885361
• 摩尔折射率: 97.76 cm^3
• 极化性: 34.799557 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.14
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4