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

• ChemBase编号: 770303
• 分子式: C26H23F3N4O2S2
• 平均质量: 544.6116296
• 单一同位素质量: 544.12145266
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)Sc1ccccn1
• InChI: InChI=1S/C26H23F3N4O2S2/c1-16-31-21-12-18(7-10-23(21)36-16)32-25(34)22-13-20(37-24-4-2-3-11-30-24)15-33(22)14-17-5-8-19(9-6-17)35-26(27,28)29/h2-12,20,22H,13-15H2,1H3,(H,32,34)/t20-,22+/m1/s1
• InChIKey: PXMKUZWORZIRIO-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8166823
• LogD (pH = 7.4): 6.0904236
• Log P: 6.2027016
• 摩尔折射率: 135.0361 cm^3
• 极化性: 53.450542 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 6.42
• LOG S: -7.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7