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

• ChemBase编号: 425852
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)Cc2cc(O)ccc2)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)Cc1cccc(c1)O
• InChI: InChI=1S/C19H31N3O3/c1-20(2)7-8-21(3)11-16-12-22(13-17(16)14-23)19(25)10-15-5-4-6-18(24)9-15/h4-6,9,16-17,23-24H,7-8,10-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: ANZNPWTWRGTRAQ-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-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{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: 9.754376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6523225
• LogD (pH = 7.4): -2.0285132
• Log P: -0.691638
• 摩尔折射率: 100.852 cm^3
• 极化性: 39.022175 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