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

• ChemBase编号: 347934
• 分子式: C27H28N4O3S2
• 平均质量: 520.66622
• 单一同位素质量: 520.16028278
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)Nc2ccc3c(c2)nc(s3)C)Sc2ccccn2)cc(c1)OC
• InChI: InChI=1S/C27H28N4O3S2/c1-17-29-23-12-19(7-8-25(23)35-17)30-27(32)24-14-22(36-26-6-4-5-9-28-26)16-31(24)15-18-10-20(33-2)13-21(11-18)34-3/h4-13,22,24H,14-16H2,1-3H3,(H,30,32)/t22-,24+/m1/s1
• InChIKey: VUYBUHMUHYFHFP-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(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-[(3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(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: 12.904768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2225142
• LogD (pH = 7.4): 4.3757815
• Log P: 4.4562473
• 摩尔折射率: 144.8922 cm^3
• 极化性: 56.804043 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 5.4
• LOG S: -5.92
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6