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

• ChemBase编号: 520255
• 分子式: C21H37N3O
• 平均质量: 347.53798
• 单一同位素质量: 347.29366282
• SMILES: N1(Cc2c(cc(cc2C)C)C)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)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H37N3O/c1-16-9-17(2)21(18(3)10-16)14-24-12-19(20(13-24)15-25)11-23(6)8-7-22(4)5/h9-10,19-20,25H,7-8,11-15H2,1-6H3/t19-,20-/m1/s1
• InChIKey: WVLGTQZNSCAVGJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(mesitylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.181675
• LogD (pH = 7.4): -1.7982562
• Log P: 2.5277972
• 摩尔折射率: 109.6142 cm^3
• 极化性: 42.226566 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: 2.5
• LOG S: -2.86
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8