[(3R,4R)-1-(2,3-dichlorobenzoyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 567790
• 分子式: C18H27Cl2N3O2
• 平均质量: 388.33188
• 单一同位素质量: 387.14803248
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)Cl)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)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C18H27Cl2N3O2/c1-21(2)7-8-22(3)9-13-10-23(11-14(13)12-24)18(25)15-5-4-6-16(19)17(15)20/h4-6,13-14,24H,7-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: MYGISDVLKRAZPV-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1251237
• LogD (pH = 7.4): -0.50931346
• Log P: 1.552218
• 摩尔折射率: 104.4293 cm^3
• 极化性: 40.171402 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.24
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7