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

• ChemBase编号: 643754
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)c1cc(F)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H27FN4O2/c21-19-2-1-3-20(8-19)25-11-16(9-22-25)10-24-13-17(18(14-24)15-26)12-23-4-6-27-7-5-23/h1-3,8-9,11,17-18,26H,4-7,10,12-15H2/t17-,18-/m1/s1
• InChIKey: KLEGIOAURRAECX-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7412825
• LogD (pH = 7.4): -0.4298659
• Log P: 0.9789084
• 摩尔折射率: 104.1241 cm^3
• 极化性: 40.223965 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: 0.27
• LOG S: -1.15
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6