4-(2-methylpropyl)-1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 684444
• 分子式: C19H33N3O2S
• 平均质量: 367.54922
• 单一同位素质量: 367.22934831
• SMILES: N1(C(=O)CC(C1)CC(C)C)CC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(CC1CN(C(=O)C1)CC(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C19H33N3O2S/c1-15(2)11-16-12-18(23)22(13-16)14-19(24)21-5-3-17(4-6-21)20-7-9-25-10-8-20/h15-17H,3-14H2,1-2H3
• InChIKey: IBZGSAWOCKPBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpropyl)-1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidin-2-one
• 别名: 4-isobutyl-1-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.47775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2695696
• LogD (pH = 7.4): -0.5406288
• Log P: 0.6915537
• 摩尔折射率: 103.8882 cm^3
• 极化性: 40.54604 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.31
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5