(3R,4S)-4-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 582416
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1([nH]nc(c1)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1)C(C)(C)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H30N4O2/c1-17(2,3)16-9-13(18-19-16)10-20-5-4-6-21(8-7-20)14-11-23-12-15(14)22/h9,14-15,22H,4-8,10-12H2,1-3H3,(H,18,19)/t14-,15-/m0/s1
• InChIKey: FRBJTNVWDRMYIO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.520336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7794203
• LogD (pH = 7.4): -5.34465E-4
• Log P: 0.8833669
• 摩尔折射率: 91.932 cm^3
• 极化性: 35.74434 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 1.46
• LOG S: -1.79
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4