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

• ChemBase编号: 335780
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)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(cc1)C(=O)C
• InChI: InChI=1S/C20H31N3O3/c1-15(25)16-5-7-17(8-6-16)20(26)23-12-18(19(13-23)14-24)11-22(4)10-9-21(2)3/h5-8,18-19,24H,9-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: ZKGKMRYWSMVYAH-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7755656
• LogD (pH = 7.4): -2.1597552
• Log P: -0.09822384
• 摩尔折射率: 105.2225 cm^3
• 极化性: 40.09543 Å^3
• 极化表面积: 64.09 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: 1
• Log P: -0.49
• LOG S: -2.73
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 8