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

• ChemBase编号: 824868
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H33N3O/c1-16-5-7-17(8-6-16)11-22-13-18(19(14-22)15-23)12-21(4)10-9-20(2)3/h5-8,18-19,23H,9-15H2,1-4H3/t18-,19-/m1/s1
• InChIKey: XCMIWIASMCIRRR-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.109866
• LogD (pH = 7.4): -2.388514
• Log P: 1.5009544
• 摩尔折射率: 99.5318 cm^3
• 极化性: 38.69383 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: 1.58
• LOG S: -1.87
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8