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

• ChemBase编号: 551188
• 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)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C27H28N4O3S2/c1-17-29-22-12-19(8-10-25(22)35-17)30-27(32)23-14-21(36-26-6-4-5-11-28-26)16-31(23)15-18-7-9-20(33-2)13-24(18)34-3/h4-13,21,23H,14-16H2,1-3H3,(H,30,32)/t21-,23+/m1/s1
• InChIKey: GWHGGWPQQOHKGD-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3739464
• LogD (pH = 7.4): 4.399457
• Log P: 4.4562473
• 摩尔折射率: 144.8922 cm^3
• 极化性: 56.804222 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: -5.88
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6