4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 348899
• 分子式: C21H28N4O2S2
• 平均质量: 432.60262
• 单一同位素质量: 432.16536816
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nccn1C
• InChI: InChI=1S/C21H28N4O2S2/c1-23-8-7-22-21(23)29-18-13-19(20(26)24-9-11-27-12-10-24)25(15-18)14-16-3-5-17(28-2)6-4-16/h3-8,18-19H,9-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: FOEUGAGWERASQW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-4-[(1-methylimidazol-2-yl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-4-[(1-methyl-1H-imidazol-2-yl)thio]-1-[4-(methylthio)benzyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7795946
• LogD (pH = 7.4): 2.3251617
• Log P: 2.5367947
• 摩尔折射率: 120.7943 cm^3
• 极化性: 46.83293 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.87
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5