1-[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethan-1-one

• ChemBase编号: 555595
• 分子式: C14H18Cl2N2O3
• 平均质量: 333.21032
• 单一同位素质量: 332.06944781
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H18Cl2N2O3/c15-10-1-2-13(11(16)5-10)21-8-14(20)18-6-9(3-4-19)12(17)7-18/h1-2,5,9,12,19H,3-4,6-8,17H2/t9-,12-/m0/s1
• InChIKey: FTBRSACKJDMAOB-CABZTGNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.864506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1518276
• LogD (pH = 7.4): -0.9229298
• Log P: 0.7804884
• 摩尔折射率: 81.2935 cm^3
• 极化性: 32.208908 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.4
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5