[(2S,4R,5R)-5-(2-fluorophenyl)-4-[({[5-(hydroxymethyl)furan-2-yl]methyl}amino)methyl]-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 397335
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1oc(cc1)CO)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc(o1)CO
• InChI: InChI=1S/C19H25FN2O3/c1-22-14(11-23)8-13(19(22)17-4-2-3-5-18(17)20)9-21-10-15-6-7-16(12-24)25-15/h2-7,13-14,19,21,23-24H,8-12H2,1H3/t13-,14+,19-/m1/s1
• InChIKey: PRIJUVPQAMZNNT-BIENJYKASA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-4-[({[5-(hydroxymethyl)furan-2-yl]methyl}amino)methyl]-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-4-[({[5-(hydroxymethyl)furan-2-yl]methyl}amino)methyl]-1-methylpyrrolidin-2-yl]methanol
• 别名: {(2S*,4R*,5R*)-5-(2-fluorophenyl)-4-[({[5-(hydroxymethyl)-2-furyl]methyl}amino)methyl]-1-methyl-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.708606
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2508368
• LogD (pH = 7.4): -0.53019
• Log P: 1.1254947
• 摩尔折射率: 94.4213 cm^3
• 极化性: 36.58373 Å^3
• 极化表面积: 68.87 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: 3
• Log P: 0.88
• LOG S: -1.62
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 7