[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 468706
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H32N4O2/c1-17-10-24(11-18(2)28-17)13-20-14-25(15-21(20)16-27)12-19-5-3-6-22(9-19)26-8-4-7-23-26/h3-9,17-18,20-21,27H,10-16H2,1-2H3/t17-,18+,20-,21-/m1/s1
• InChIKey: HHMOCSQONQVABV-KOUHRCEDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.948155
• LogD (pH = 7.4): -0.4993338
• Log P: 1.6693566
• 摩尔折射率: 112.7453 cm^3
• 极化性: 44.257336 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.02
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6