(2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 773148
• 分子式: C25H22ClFN4OS2
• 平均质量: 513.0497832
• 单一同位素质量: 512.09075924
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)Sc1ccccn1
• InChI: InChI=1S/C25H22ClFN4OS2/c1-15-29-21-11-16(8-9-23(21)33-15)30-25(32)22-12-17(34-24-7-2-3-10-28-24)13-31(22)14-18-19(26)5-4-6-20(18)27/h2-11,17,22H,12-14H2,1H3,(H,30,32)/t17-,22+/m1/s1
• InChIKey: RTSZTCMDHPPGMD-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chloro-6-fluorobenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.023688
• LogD (pH = 7.4): 5.5068994
• Log P: 5.518337
• 摩尔折射率: 136.987 cm^3
• 极化性: 53.30149 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: 6.25
• LOG S: -6.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6