1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 611272
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-18-15-27-14-17(18)22-8-4-9-23(12-11-22)19(26)13-24-10-7-21-20(24)16-5-2-1-3-6-16/h1-3,5-7,10,17-18,25H,4,8-9,11-15H2/t17-,18-/m0/s1
• InChIKey: QLFSYQISNGXSME-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-2-(2-phenylimidazol-1-yl)ethanone
• 别名: (3R*,4S*)-4-{4-[(2-phenyl-1H-imidazol-1-yl)acetyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0334697
• LogD (pH = 7.4): 0.06138502
• Log P: 0.33962592
• 摩尔折射率: 112.334 cm^3
• 极化性: 40.25387 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4