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

• ChemBase编号: 617698
• 分子式: C18H29F2N3O
• 平均质量: 341.4391664
• 单一同位素质量: 341.227869
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(F)cccc1F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H29F2N3O/c1-21(2)7-8-22(3)9-14-10-23(11-15(14)13-24)12-16-17(19)5-4-6-18(16)20/h4-6,14-15,24H,7-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: MTPPBMKZBFZFGS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,6-difluorophenyl)methyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,6-difluorophenyl)methyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,6-difluorobenzyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}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): -4.162231
• LogD (pH = 7.4): -1.1784645
• Log P: 1.2729368
• 摩尔折射率: 94.9234 cm^3
• 极化性: 36.213253 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: 1.26
• LOG S: -1.76
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8