1-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 555783
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: [C@]1([C@@H](CN(CC1)CCN1C(=O)CCC1)C)(C1CCOCC1)O
• Canonical SMILES: O=C1CCCN1CCN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H30N2O3/c1-14-13-18(9-10-19-7-2-3-16(19)20)8-6-17(14,21)15-4-11-22-12-5-15/h14-15,21H,2-13H2,1H3/t14-,17+/m1/s1
• InChIKey: JLNKVYZUOJDFGN-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2730875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1124172
• LogD (pH = 7.4): -1.3711138
• Log P: -0.19435
• 摩尔折射率: 86.4975 cm^3
• 极化性: 33.91034 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4