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

• ChemBase编号: 553298
• 分子式: C26H26N4O2S2
• 平均质量: 490.64024
• 单一同位素质量: 490.14971809
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C26H26N4O2S2/c1-17-28-22-13-19(9-10-24(22)33-17)29-26(31)23-14-21(34-25-8-3-4-11-27-25)16-30(23)15-18-6-5-7-20(12-18)32-2/h3-13,21,23H,14-16H2,1-2H3,(H,29,31)/t21-,23+/m1/s1
• InChIKey: ZTLUROCGJIHDJE-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1500928
• LogD (pH = 7.4): 4.4816847
• Log P: 4.613919
• 摩尔折射率: 138.429 cm^3
• 极化性: 54.290752 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.31
• LOG S: -5.86
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6