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

• ChemBase编号: 684755
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN(C)C)c1ccc(cc1)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4O/c1-21(2)10-15-11-22(12-16(15)13-24)8-14-7-20-23(9-14)18-5-3-17(19)4-6-18/h3-7,9,15-16,24H,8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CHUVKIDMSYYYRM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6953177
• LogD (pH = 7.4): -1.1975813
• Log P: 1.1974089
• 摩尔折射率: 95.0496 cm^3
• 极化性: 36.567116 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: 0.83
• LOG S: -1.32
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6