N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 642697
• 分子式: C17H30N2O4
• 平均质量: 326.4311
• 单一同位素质量: 326.22055745
• SMILES: C1(C(=O)N(CC2(CO)CCOCC2)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C17H30N2O4/c1-13(2)9-19-10-14(8-15(19)21)16(22)18(3)11-17(12-20)4-6-23-7-5-17/h13-14,20H,4-12H2,1-3H3
• InChIKey: ORPDPARPLCTZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-1-isobutyl-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57355267
• LogD (pH = 7.4): -0.5735521
• Log P: -0.573552
• 摩尔折射率: 88.0666 cm^3
• 极化性: 34.351765 Å^3
• 极化表面积: 70.08 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: 1.47
• LOG S: -2.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6