(3S,4S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 865459
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C18H23FN4O/c19-15-4-3-5-16(8-15)23-11-14(9-20-23)10-21-12-17(18(24)13-21)22-6-1-2-7-22/h3-5,8-9,11,17-18,24H,1-2,6-7,10,12-13H2/t17-,18-/m0/s1
• InChIKey: YJFRQVDTSRGSAD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.18503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.497645
• LogD (pH = 7.4): 0.026127227
• Log P: 1.8255122
• 摩尔折射率: 92.4026 cm^3
• 极化性: 35.842583 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.36
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4