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

• ChemBase编号: 836928
• 分子式: C28H30N4O2S2
• 平均质量: 518.6934
• 单一同位素质量: 518.18101822
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C28H30N4O2S2/c1-17-18(2)25(34-4)10-8-20(17)15-32-16-22(36-27-7-5-6-12-29-27)14-24(32)28(33)31-21-9-11-26-23(13-21)30-19(3)35-26/h5-13,22,24H,14-16H2,1-4H3,(H,31,33)/t22-,24+/m1/s1
• InChIKey: PEJJTXDTJLAUSY-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.806109
• LogD (pH = 7.4): 5.3703985
• Log P: 5.6407614
• 摩尔折射率: 148.5114 cm^3
• 极化性: 57.822563 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 6.21
• LOG S: -6.67
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6