[(2S,4R,5R)-4-[({[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 364515
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1c(n2nccc2)c(cc(c1)C)C)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C25H31FN4O/c1-17-11-18(2)24(30-10-6-9-28-30)19(12-17)14-27-15-20-13-21(16-31)29(3)25(20)22-7-4-5-8-23(22)26/h4-12,20-21,25,27,31H,13-16H2,1-3H3/t20-,21+,25-/m1/s1
• InChIKey: MDEOKNOLWNATRX-TYBLODHISA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-4-[({[3,5-dimethyl-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-[({[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}amino)methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-4-({[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]amino}methyl)-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72966003
• LogD (pH = 7.4): 1.2869352
• Log P: 4.025258
• 摩尔折射率: 123.7811 cm^3
• 极化性: 47.851257 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: 3.8
• LOG S: -3.41
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7