[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 649135
• 分子式: C18H28F3N3O
• 平均质量: 359.4296296
• 单一同位素质量: 359.21844719
• SMILES: N1(Cc2c(cc(c(c2)F)F)F)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)Cc1cc(F)c(cc1F)F
• InChI: InChI=1S/C18H28F3N3O/c1-22(2)4-5-23(3)8-14-10-24(11-15(14)12-25)9-13-6-17(20)18(21)7-16(13)19/h6-7,14-15,25H,4-5,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: CJTJVOWGJXBQJD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2,4,5-trifluorobenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6433923
• LogD (pH = 7.4): -0.8448256
• Log P: 1.4156388
• 摩尔折射率: 95.1398 cm^3
• 极化性: 35.930874 Å^3
• 极化表面积: 29.95 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: 1.29
• LOG S: -1.91
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8