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

• ChemBase编号: 552725
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(=O)c2ccc(cc2)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)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H31N3O2/c1-15-5-7-16(8-6-15)19(24)22-12-17(18(13-22)14-23)11-21(4)10-9-20(2)3/h5-8,17-18,23H,9-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: LNRHXYUDENWLAC-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8197918
• LogD (pH = 7.4): -1.2039814
• Log P: 0.85755
• 摩尔折射率: 99.8609 cm^3
• 极化性: 38.125885 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.02
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7