[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 335694
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1c(Cn2nccc2)cccc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C24H29FN4O/c1-28-21(17-30)13-20(24(28)22-9-4-5-10-23(22)25)15-26-14-18-7-2-3-8-19(18)16-29-12-6-11-27-29/h2-12,20-21,24,26,30H,13-17H2,1H3/t20-,21+,24-/m1/s1
• InChIKey: BLQHYIMGLIAHPF-ZFGGDYGUSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({[2-(pyrazol-1-ylmethyl)phenyl]methyl}amino)methyl]pyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[2-(1H-pyrazol-1-ylmethyl)benzyl]amino}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6936988
• LogD (pH = 7.4): 0.37469804
• Log P: 3.06493
• 摩尔折射率: 128.853 cm^3
• 极化性: 45.402924 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.94
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8