2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 519602
• 分子式: C14H18Cl2N2O3
• 平均质量: 333.21032
• 单一同位素质量: 332.06944781
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)C(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C14H18Cl2N2O3/c1-17(2)11-6-18(7-12(11)19)14(20)8-21-13-4-3-9(15)5-10(13)16/h3-5,11-12,19H,6-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: PUXSMBVGFOPDTR-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(2,4-dichlorophenoxy)acetyl]-4-(dimethylamino)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2753403
• LogD (pH = 7.4): 0.4976322
• Log P: 1.4186084
• 摩尔折射率: 81.5138 cm^3
• 极化性: 32.208908 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4