1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,2-dione

• ChemBase编号: 721965
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H28N2O3/c1-3-20(2)11-16-12-21(13-17(16)14-22)19(24)18(23)10-9-15-7-5-4-6-8-15/h4-8,16-17,22H,3,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: LAGJZPAQPLXHGO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,2-dione
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,2-dione
• 别名: 1-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-one

理论计算性质

JChem

• Acid pKa: 15.41728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6868972
• LogD (pH = 7.4): -0.009275011
• Log P: 1.3962458
• 摩尔折射率: 95.5476 cm^3
• 极化性: 36.965626 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.19
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8