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

• ChemBase编号: 374578
• 分子式: C23H30F3N5OS
• 平均质量: 481.5774096
• 单一同位素质量: 481.21231627
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)Sc1nccn1C
• InChI: InChI=1S/C23H30F3N5OS/c1-28-9-5-10-30(13-12-28)21(32)20-14-18(33-22-27-8-11-29(22)2)16-31(20)15-17-6-3-4-7-19(17)23(24,25)26/h3-4,6-8,11,18,20H,5,9-10,12-16H2,1-2H3/t18-,20+/m1/s1
• InChIKey: FVNURJULDWONSN-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8133395
• LogD (pH = 7.4): 2.1930122
• Log P: 2.9120057
• 摩尔折射率: 125.8501 cm^3
• 极化性: 47.472706 Å^3
• 极化表面积: 44.61 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: 3.48
• LOG S: -3.14
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5