(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-difluorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 391440
• 分子式: C22H24F2N4OS
• 平均质量: 430.5139664
• 单一同位素质量: 430.16388885
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)F)F)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)F)F)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H24F2N4OS/c1-13(2)25-21(29)20-10-15(30-22-26-18-5-3-4-6-19(18)27-22)12-28(20)11-14-7-8-16(23)17(24)9-14/h3-9,13,15,20H,10-12H2,1-2H3,(H,25,29)(H,26,27)/t15-,20-/m0/s1
• InChIKey: QHEADXMUDOQCNX-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-difluorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-difluorophenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(3,4-difluorobenzyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.027527
• LogD (pH = 7.4): 4.0827365
• Log P: 4.143241
• 摩尔折射率: 114.7234 cm^3
• 极化性: 45.18956 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.41
• LOG S: -5.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5