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

• ChemBase编号: 568646
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)CCC1)CCN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCN1CCCC1=O
• InChI: InChI=1S/C15H28N2O3/c1-13-12-16(8-5-15(13,19)6-11-20-2)9-10-17-7-3-4-14(17)18/h13,19H,3-12H2,1-2H3/t13-,15-/m1/s1
• InChIKey: AHZBIKNPIBRDJK-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4419138
• LogD (pH = 7.4): -1.6837801
• Log P: -0.60315263
• 摩尔折射率: 79.1129 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6