2-(2,6-dichlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 730973
• 分子式: C18H26Cl2N2O3
• 平均质量: 389.31664
• 单一同位素质量: 388.13204806
• SMILES: N1(C(=O)Cc2c(Cl)cccc2Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C18H26Cl2N2O3/c1-21(6-7-25-2)9-13-10-22(11-14(13)12-23)18(24)8-15-16(19)4-3-5-17(15)20/h3-5,13-14,23H,6-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: AGNKTUDSGLPPSV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dichlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,6-dichlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(2,6-dichlorophenyl)acetyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7014669
• LogD (pH = 7.4): -0.07994751
• Log P: 1.4667634
• 摩尔折射率: 101.5051 cm^3
• 极化性: 39.532757 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8