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

• ChemBase编号: 361671
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• InChI: InChI=1S/C19H31N3O3/c1-20(2)9-10-21(3)11-16-12-22(13-17(16)14-23)19(24)15-5-7-18(25-4)8-6-15/h5-8,16-17,23H,9-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: ZMQXORIRJOUPJJ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -3.4908845
• LogD (pH = 7.4): -1.8750741
• Log P: 0.18645737
• 摩尔折射率: 101.2829 cm^3
• 极化性: 38.877705 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.16
• LOG S: -3.2
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1