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

• ChemBase编号: 764220
• 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)Cc1c(cc(cc1)F)F
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1F)F)Sc1ccccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C25H22F2N4OS2/c1-15-29-21-11-18(7-8-23(21)33-15)30-25(32)22-12-19(34-24-4-2-3-9-28-24)14-31(22)13-16-5-6-17(26)10-20(16)27/h2-11,19,22H,12-14H2,1H3,(H,30,32)/t19-,22+/m1/s1
• InChIKey: NJAOWSKOAVRHMO-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4768972
• LogD (pH = 7.4): 5.0419583
• Log P: 5.056994
• 摩尔折射率: 132.3986 cm^3
• 极化性: 51.09062 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: 5.68
• LOG S: -6.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6