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

• ChemBase编号: 481098
• 分子式: C26H26N4O3S2
• 平均质量: 506.63964
• 单一同位素质量: 506.14463271
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C26H26N4O3S2/c1-16-28-20-12-18(9-10-23(20)34-16)29-26(32)21-13-19(35-24-8-3-4-11-27-24)15-30(21)14-17-6-5-7-22(33-2)25(17)31/h3-12,19,21,31H,13-15H2,1-2H3,(H,29,32)/t19-,21+/m1/s1
• InChIKey: WJUIWBMIBSQKFE-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3162766
• LogD (pH = 7.4): 3.9436643
• Log P: 4.155649
• 摩尔折射率: 140.4099 cm^3
• 极化性: 54.892082 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.54
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6