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

• ChemBase编号: 422321
• 分子式: C24H34FN3O2
• 平均质量: 415.5440632
• 单一同位素质量: 415.26350556
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1cc(OCCN(C)C)ccc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1cccc(c1)OCCN(C)C
• InChI: InChI=1S/C24H34FN3O2/c1-27(2)11-12-30-21-8-6-7-18(13-21)15-26-16-19-14-20(17-29)28(3)24(19)22-9-4-5-10-23(22)25/h4-10,13,19-20,24,26,29H,11-12,14-17H2,1-3H3/t19-,20+,24-/m1/s1
• InChIKey: FZVQXZZWKXPELX-JXALWOEJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.032513
• LogD (pH = 7.4): -1.1784006
• Log P: 2.77357
• 摩尔折射率: 119.8193 cm^3
• 极化性: 46.811283 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -2.04
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9