[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 448256
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1([nH]nc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1)C(C)(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H36N4O/c1-20(2,3)19-10-18(21-22-19)14-24-12-16(17(13-24)15-25)11-23-8-6-4-5-7-9-23/h10,16-17,25H,4-9,11-15H2,1-3H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: BKAMPHXPCGZWAA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.9017515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.095965
• LogD (pH = 7.4): -0.75120306
• Log P: 2.1145365
• 摩尔折射率: 104.9231 cm^3
• 极化性: 40.579235 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.72
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6