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

• ChemBase编号: 418878
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CN1CCCC1=O
• InChI: InChI=1S/C17H28N2O4/c1-13-11-19(16(21)12-18-7-2-3-15(18)20)8-6-17(13,22)14-4-9-23-10-5-14/h13-14,22H,2-12H2,1H3/t13-,17+/m1/s1
• InChIKey: AGMCLVSRVXNGNR-DYVFJYSZSA-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]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.271398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0946018
• LogD (pH = 7.4): -1.0946018
• Log P: -1.0946018
• 摩尔折射率: 86.1786 cm^3
• 极化性: 33.63502 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.59
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3