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

• ChemBase编号: 399650
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H32N4O/c27-17-21-16-26(15-20(21)14-25-10-6-1-2-7-11-25)13-19-12-23-24-22(19)18-8-4-3-5-9-18/h3-5,8-9,12,20-21,27H,1-2,6-7,10-11,13-17H2,(H,23,24)/t20-,21-/m1/s1
• InChIKey: KDNFIIDNLMRFTH-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0209608
• LogD (pH = 7.4): -0.72701895
• Log P: 2.601083
• 摩尔折射率: 111.6661 cm^3
• 极化性: 44.28455 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: 2.54
• LOG S: -3.05
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6