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

• ChemBase编号: 774331
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H32N4O/c27-18-21-17-25(16-20(21)15-24-10-3-1-2-4-11-24)14-19-7-5-8-22(13-19)26-12-6-9-23-26/h5-9,12-13,20-21,27H,1-4,10-11,14-18H2/t20-,21-/m1/s1
• InChIKey: JXXBXDXXOOFPIV-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3203363
• LogD (pH = 7.4): -1.0579953
• Log P: 2.3496418
• 摩尔折射率: 111.5762 cm^3
• 极化性: 43.585518 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.43
• LOG S: -2.95
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6