(2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 849672
• 分子式: C26H26N4OS3
• 平均质量: 506.70584
• 单一同位素质量: 506.12687447
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C26H26N4OS3/c1-17-28-22-13-19(8-11-24(22)33-17)29-26(31)23-14-21(34-25-5-3-4-12-27-25)16-30(23)15-18-6-9-20(32-2)10-7-18/h3-13,21,23H,14-16H2,1-2H3,(H,29,31)/t21-,23+/m1/s1
• InChIKey: JZDLZLTVOBBNGM-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[4-(methylthio)benzyl]-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.90477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.054648
• LogD (pH = 7.4): 5.296959
• Log P: 5.3998075
• 摩尔折射率: 144.7247 cm^3
• 极化性: 56.665462 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.95
• LOG S: -6.79
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6