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

• ChemBase编号: 645521
• 分子式: C27H28N4OS2
• 平均质量: 488.66742
• 单一同位素质量: 488.17045354
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C27H28N4OS2/c1-17-7-8-20(18(2)12-17)15-31-16-22(34-26-6-4-5-11-28-26)14-24(31)27(32)30-21-9-10-25-23(13-21)29-19(3)33-25/h4-13,22,24H,14-16H2,1-3H3,(H,30,32)/t22-,24+/m1/s1
• InChIKey: IAKSOYBFCSLTAB-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.803762
• LogD (pH = 7.4): 5.4430995
• Log P: 5.798433
• 摩尔折射率: 142.0482 cm^3
• 极化性: 55.31637 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 6.34
• LOG S: -6.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6