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

• ChemBase编号: 588710
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H27FN4O/c21-19-5-3-4-15(8-19)20-16(9-22-23-20)10-25-12-17(18(13-25)14-26)11-24-6-1-2-7-24/h3-5,8-9,17-18,26H,1-2,6-7,10-14H2,(H,22,23)/t17-,18-/m1/s1
• InChIKey: XDXGTUKZISHYJQ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5811918
• LogD (pH = 7.4): -1.1065594
• Log P: 1.8546475
• 摩尔折射率: 102.6805 cm^3
• 极化性: 40.20357 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 1.44
• LOG S: -2.04
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6