1-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 623495
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: [C@]1([C@@H](CN(C1)CCN1C(=O)CCC1)C)(C1CCC1)O
• Canonical SMILES: O=C1CCCN1CCN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C15H26N2O2/c1-12-10-16(8-9-17-7-3-6-14(17)18)11-15(12,19)13-4-2-5-13/h12-13,19H,2-11H2,1H3/t12-,15+/m1/s1
• InChIKey: GRZUKDIXUSEXPC-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.737017
• LogD (pH = 7.4): -1.2432001
• Log P: 0.5490494
• 摩尔折射率: 74.8816 cm^3
• 极化性: 29.527212 Å^3
• 极化表面积: 43.78 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: 0.97
• LOG S: -1.97
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4