2-(2,6-difluorophenyl)-1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 441989
• 分子式: C19H29F2N3O2
• 平均质量: 369.4492664
• 单一同位素质量: 369.22278362
• SMILES: N1(C(=O)Cc2c(F)cccc2F)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H29F2N3O2/c1-22(2)7-8-23(3)10-14-11-24(12-15(14)13-25)19(26)9-16-17(20)5-4-6-18(16)21/h4-6,14-15,25H,7-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: JQKSGLIKOPJBEH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,6-difluorophenyl)-1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(2,6-difluorophenyl)acetyl]-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0676467
• LogD (pH = 7.4): -1.4518379
• Log P: 0.6096979
• 摩尔折射率: 99.3039 cm^3
• 极化性: 37.778408 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8