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

• ChemBase编号: 861740
• 分子式: C27H28N4O4S2
• 平均质量: 536.66562
• 单一同位素质量: 536.1551974
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)Nc2ccc3c(c2)nc(s3)C)Sc2ccccn2)cc(c1O)OC
• InChI: InChI=1S/C27H28N4O4S2/c1-16-29-20-12-18(7-8-24(20)36-16)30-27(33)21-13-19(37-25-6-4-5-9-28-25)15-31(21)14-17-10-22(34-2)26(32)23(11-17)35-3/h4-12,19,21,32H,13-15H2,1-3H3,(H,30,33)/t19-,21+/m1/s1
• InChIKey: SDFQWQNMSJYXCV-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.322825
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1012115
• LogD (pH = 7.4): 4.0947266
• Log P: 4.1526823
• 摩尔折射率: 146.8731 cm^3
• 极化性: 57.414444 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.35
• LOG S: -5.49
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6