4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(methylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 769793
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H25N3O3S/c1-24-14-5-2-4-13(10-14)18-17(22)20-7-3-6-19(8-9-20)15-11-23-12-16(15)21/h2,4-5,10,15-16,21H,3,6-9,11-12H2,1H3,(H,18,22)/t15-,16-/m0/s1
• InChIKey: SUYLBNJJADVEJX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(methylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(methylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-[3-(methylthio)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.083646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77577645
• LogD (pH = 7.4): 0.7942338
• Log P: 1.0709909
• 摩尔折射率: 97.7727 cm^3
• 极化性: 37.35438 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3