1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 604835
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: C1([C@](CCN(C1)CCN1C(=O)CCC1)(O)C)(C)C
• Canonical SMILES: O=C1CCCN1CCN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H26N2O2/c1-13(2)11-15(8-6-14(13,3)18)9-10-16-7-4-5-12(16)17/h18H,4-11H2,1-3H3/t14-/m0/s1
• InChIKey: JHONNGJWJIGRNI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.505581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6241212
• LogD (pH = 7.4): -0.86926854
• Log P: 0.23302269
• 摩尔折射率: 72.2955 cm^3
• 极化性: 28.413034 Å^3
• 极化表面积: 43.78 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: 0.75
• LOG S: -1.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3