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

• ChemBase编号: 726738
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C17H25ClN2O4/c1-19(4-5-21)8-13-9-20(10-14(13)11-22)17(24)7-12-2-3-16(23)15(18)6-12/h2-3,6,13-14,21-23H,4-5,7-11H2,1H3/t13-,14-/m1/s1
• InChIKey: FGSPJSBWRYUPGW-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.897484
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1872153
• LogD (pH = 7.4): -1.624219
• Log P: -1.2799478
• 摩尔折射率: 93.93 cm^3
• 极化性: 36.368732 Å^3
• 极化表面积: 84.24 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: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.39
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7