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

• ChemBase编号: 717890
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: N1(CC([C@](C1)(O)C)(C)C)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CCCN1CCCC1=O
• InChI: InChI=1S/C15H26N2O3/c1-14(2)10-17(11-15(14,3)20)13(19)7-5-9-16-8-4-6-12(16)18/h20H,4-11H2,1-3H3/t15-/m0/s1
• InChIKey: NTMPAFXBIBRRGU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.158062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2015153
• LogD (pH = 7.4): -0.20151488
• Log P: -0.2015148
• 摩尔折射率: 76.5656 cm^3
• 极化性: 29.962423 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.08
• LOG S: -2.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4