(2S,4R)-4-amino-N-methyl-1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 493105
• 分子式: C12H18N4O2S2
• 平均质量: 314.42692
• 单一同位素质量: 314.08711784
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CSc1nc(cs1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CSc1scc(n1)C)N
• InChI: InChI=1S/C12H18N4O2S2/c1-7-5-19-12(15-7)20-6-10(17)16-4-8(13)3-9(16)11(18)14-2/h5,8-9H,3-4,6,13H2,1-2H3,(H,14,18)/t8-,9+/m1/s1
• InChIKey: RVBRHXKVXXXCRC-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.825544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7989235
• LogD (pH = 7.4): -2.5970829
• Log P: -0.8591741
• 摩尔折射率: 79.0031 cm^3
• 极化性: 30.967802 Å^3
• 极化表面积: 88.32 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: 0.25
• LOG S: -3.02
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4