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

• ChemBase编号: 523998
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C22H31N3O/c1-23(2)14-19-15-25(16-20(19)17-26)13-18-9-11-22(12-10-18)24(3)21-7-5-4-6-8-21/h4-12,19-20,26H,13-17H2,1-3H3/t19-,20-/m1/s1
• InChIKey: CXNHPUBAARBCSO-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-({4-[methyl(phenyl)amino]phenyl}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-({4-[methyl(phenyl)amino]phenyl}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{4-[methyl(phenyl)amino]benzyl}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): -2.8003747
• LogD (pH = 7.4): -0.18986134
• Log P: 2.6324904
• 摩尔折射率: 109.8544 cm^3
• 极化性: 42.461178 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.96
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7