1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 508447
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: N1(C(=O)CCN2C(=O)CCC2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCN1CCCC1=O
• InChI: InChI=1S/C13H22N2O3/c1-10-8-15(9-13(10,2)18)12(17)5-7-14-6-3-4-11(14)16/h10,18H,3-9H2,1-2H3/t10-,13+/m1/s1
• InChIKey: GOEQSLVLGDHWDN-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 1-{3-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.369441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9825278
• LogD (pH = 7.4): -0.9825276
• Log P: -0.9825276
• 摩尔折射率: 67.4677 cm^3
• 极化性: 26.29607 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.68
• LOG S: -1.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3