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

• ChemBase编号: 721085
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)Cc2cc(ccc2)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)Cc1cccc(c1)C
• InChI: InChI=1S/C20H33N3O2/c1-16-6-5-7-17(10-16)11-20(25)23-13-18(19(14-23)15-24)12-22(4)9-8-21(2)3/h5-7,10,18-19,24H,8-9,11-15H2,1-4H3/t18-,19-/m1/s1
• InChIKey: TZJODJOSSIRNBN-RTBURBONSA-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-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(3-methylphenyl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8396292
• LogD (pH = 7.4): -1.2238203
• Log P: 0.8377154
• 摩尔折射率: 103.9123 cm^3
• 极化性: 40.187847 Å^3
• 极化表面积: 47.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.66
• 极化表面积: 47.02 Å^2