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

• ChemBase编号: 747520
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O2/c1-15-8-26(9-16(2)29-15)11-19-12-27(13-20(19)14-28)10-18-7-24-25-22(18)17-4-3-5-21(23)6-17/h3-7,15-16,19-20,28H,8-14H2,1-2H3,(H,24,25)/t15-,16+,19-,20-/m1/s1
• InChIKey: OYJBYSGDPYSHOJ-WOUAJJJCSA-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-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.375648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4401305
• LogD (pH = 7.4): 0.08295982
• Log P: 2.0634997
• 摩尔折射率: 113.0516 cm^3
• 极化性: 44.577667 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 1.33
• LOG S: -2.26
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6