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

• ChemBase编号: 487271
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)c2cc(c(cc2)O)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(c(c1)C)O
• InChI: InChI=1S/C19H31N3O3/c1-14-9-15(5-6-18(14)24)19(25)22-11-16(17(12-22)13-23)10-21(4)8-7-20(2)3/h5-6,9,16-17,23-24H,7-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: ZKZUCWXMXSFXBO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.739069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1055644
• LogD (pH = 7.4): -1.458789
• Log P: -0.3661584
• 摩尔折射率: 101.8418 cm^3
• 极化性: 38.730495 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: -0.27
• LOG S: -2.25
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7