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

• ChemBase编号: 683816
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)Cc2c(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)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-19(6-7-21)9-14-10-20(11-15(14)12-22)17(23)8-13-4-2-3-5-16(13)18/h2-5,14-15,21-22H,6-12H2,1H3/t14-,15-/m1/s1
• InChIKey: QPVQVWIWLWNBDU-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9799664
• LogD (pH = 7.4): -1.3852948
• Log P: 0.21959217
• 摩尔折射率: 91.9491 cm^3
• 极化性: 35.716248 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.6
• LOG S: -2.2
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7