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

• ChemBase编号: 581924
• 分子式: C20H35N3O
• 平均质量: 333.5114
• 单一同位素质量: 333.27801276
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1cc(c(cc1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H35N3O/c1-16-6-7-18(10-17(16)2)11-23-13-19(20(14-23)15-24)12-22(5)9-8-21(3)4/h6-7,10,19-20,24H,8-9,11-15H2,1-5H3/t19-,20-/m1/s1
• InChIKey: BDMXDRUEZUMEGR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(3,4-dimethylbenzyl)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): -4.618764
• LogD (pH = 7.4): -1.9483472
• Log P: 2.0143757
• 摩尔折射率: 104.573 cm^3
• 极化性: 40.459873 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: 2.04
• LOG S: -2.37
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8