(3S,4S)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 708492
• 分子式: C23H27FN6O
• 平均质量: 422.4984832
• 单一同位素质量: 422.22303773
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)c1ccccn1)n1cccn1
• InChI: InChI=1S/C23H27FN6O/c24-19-5-6-20(30-9-3-8-26-30)18(14-19)15-27-16-21(22(31)17-27)28-10-12-29(13-11-28)23-4-1-2-7-25-23/h1-9,14,21-22,31H,10-13,15-17H2/t21-,22-/m0/s1
• InChIKey: VEFQLLWXWQMRBA-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50096977
• LogD (pH = 7.4): 1.6147437
• Log P: 2.5347397
• 摩尔折射率: 119.5668 cm^3
• 极化性: 45.677723 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.5
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5