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

• ChemBase编号: 818924
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: N1(C(=O)COc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)COc1ccccc1Cl)C
• InChI: InChI=1S/C17H25ClN2O4/c1-19(6-7-21)8-13-9-20(10-14(13)11-22)17(23)12-24-16-5-3-2-4-15(16)18/h2-5,13-14,21-22H,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: IXVXHBRMTIEABC-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2974024
• LogD (pH = 7.4): -1.7027307
• Log P: -0.09784409
• 摩尔折射率: 93.1893 cm^3
• 极化性: 36.441517 Å^3
• 极化表面积: 73.24 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: 0.19
• LOG S: -3.27
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8