(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one

• ChemBase编号: 4807
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: c1c(c(cc(c1F)F)C[C@H](CC(=O)N1CCCNC(=O)[C@H]1C)N)F
• Canonical SMILES: N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1C
• InChI: InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
• InChIKey: SWKGZJAAGSVROJ-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
• IUPAC传统名: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
• 别名: (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE

登记号

• PubChem SID: 160968239; 99443625
• PubChem CID: 10450114

理论计算性质

JChem

• Acid pKa: 12.921299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2573447
• LogD (pH = 7.4): -0.8099378
• Log P: 0.5828697
• 摩尔折射率: 82.1992 cm^3
• 极化性: 31.167387 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.74
• LOG S: -3.15
• 溶解度: 2.44e-01 g/l

详细说明

DrugBank - DB07154

Drug information: experimental