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

• ChemBase编号: 752724
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: N1(C(=O)CCN2C(=O)CCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCN1CCCC1=O
• InChI: InChI=1S/C18H30N2O4/c1-14-13-20(17(22)4-9-19-8-2-3-16(19)21)10-7-18(14,23)15-5-11-24-12-6-15/h14-15,23H,2-13H2,1H3/t14-,18+/m1/s1
• InChIKey: UGYFPDRVTLNMEA-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8575892
• LogD (pH = 7.4): -0.857589
• Log P: -0.85758895
• 摩尔折射率: 90.878 cm^3
• 极化性: 35.46769 Å^3
• 极化表面积: 70.08 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: -0.16
• LOG S: -2.84
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4