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

• ChemBase编号: 429924
• 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)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C26H26N4O2S2/c1-17-28-21-13-19(10-11-24(21)33-17)29-26(31)22-14-20(34-25-9-5-6-12-27-25)16-30(22)15-18-7-3-4-8-23(18)32-2/h3-13,20,22H,14-16H2,1-2H3,(H,29,31)/t20-,22+/m1/s1
• InChIKey: SELJBJRJYISGNW-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.282134
• LogD (pH = 7.4): 4.514006
• Log P: 4.613919
• 摩尔折射率: 138.429 cm^3
• 极化性: 54.290966 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: -6.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6