1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 705123
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)C(=O)c2ccccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C17H24N2O2/c1-12(2)14-10-19(11-15(14)18(3)4)17(21)16(20)13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: VLLXOEDFXDBWEL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47093758
• LogD (pH = 7.4): 1.2954934
• Log P: 2.3086548
• 摩尔折射率: 84.023 cm^3
• 极化性: 32.637928 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4