1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 453165
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)Cc2ccc(cc2)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)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H31N3O3/c1-20(2)8-9-21(3)11-16-12-22(13-17(16)14-23)19(25)10-15-4-6-18(24)7-5-15/h4-7,16-17,23-24H,8-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: XDCDFKGUJCAHCO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.784001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6529038
• LogD (pH = 7.4): -2.0301833
• Log P: -0.6789343
• 摩尔折射率: 100.852 cm^3
• 极化性: 39.02215 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.39
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8