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

• ChemBase编号: 357311
• 分子式: C25H22F2N4OS2
• 平均质量: 496.5951864
• 单一同位素质量: 496.12030978
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@@H](C1)Sc1ncccc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(c(c1)F)F)Sc1ccccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C25H22F2N4OS2/c1-15-29-21-11-17(6-8-23(21)33-15)30-25(32)22-12-18(34-24-4-2-3-9-28-24)14-31(22)13-16-5-7-19(26)20(27)10-16/h2-11,18,22H,12-14H2,1H3,(H,30,32)/t18-,22-/m0/s1
• InChIKey: GEUOHOHPVCDUQB-AVRDEDQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.35021
• LogD (pH = 7.4): 5.035211
• Log P: 5.056994
• 摩尔折射率: 132.3986 cm^3
• 极化性: 51.0886 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: 5.61
• LOG S: -6.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6