2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 709422
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-5-6-16-11-21(12-18(16)20(3)4)19(23)13-24-17-9-7-15(8-10-17)14(2)22/h7-10,16,18H,5-6,11-13H2,1-4H3/t16-,18-/m1/s1
• InChIKey: SEDLNOZQGRLOEU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone
• 别名: 1-(4-{2-[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.090576
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.39969
• LogD (pH = 7.4): 0.16824682
• Log P: 1.8269222
• 摩尔折射率: 94.8283 cm^3
• 极化性: 37.0007 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.89
• LOG S: -3.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7