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

• ChemBase编号: 425845
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1c(n2nccc2)ccc(c1)F)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C23H26F2N4O/c1-28-19(15-30)12-17(23(28)20-5-2-3-6-21(20)25)14-26-13-16-11-18(24)7-8-22(16)29-10-4-9-27-29/h2-11,17,19,23,26,30H,12-15H2,1H3/t17-,19+,23-/m1/s1
• InChIKey: IRHYWXAOHLBZKM-HFJQGTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5814774
• LogD (pH = 7.4): 0.6360431
• Log P: 3.141117
• 摩尔折射率: 113.9151 cm^3
• 极化性: 43.973312 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -2.93
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7