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

• ChemBase编号: 471553
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H27FN4O2/c21-19-3-1-2-15(8-19)20-16(9-22-23-20)10-25-12-17(18(13-25)14-26)11-24-4-6-27-7-5-24/h1-3,8-9,17-18,26H,4-7,10-14H2,(H,22,23)/t17-,18-/m1/s1
• InChIKey: CGTMLYZPMVKUIG-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7514772
• LogD (pH = 7.4): -0.66637474
• Log P: 1.2303497
• 摩尔折射率: 104.214 cm^3
• 极化性: 40.895454 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: 0.35
• LOG S: -1.22
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6