2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylphenol

• ChemBase编号: 827501
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)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(cc1O)C
• InChI: InChI=1S/C19H31N3O3/c1-14-5-6-17(18(24)9-14)19(25)22-11-15(16(12-22)13-23)10-21(4)8-7-20(2)3/h5-6,9,15-16,23-24H,7-8,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: ARYILKZZZBBZSC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylphenol
• IUPAC传统名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylphenol
• 别名: 2-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.251419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.40395
• LogD (pH = 7.4): -0.6901868
• Log P: 0.048213344
• 摩尔折射率: 101.8418 cm^3
• 极化性: 38.73225 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.56
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7