N4-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 517643
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1(C(=O)CC(NC(=O)C2CCN(C(=O)N(C)C)CC2)C1)CC(C)(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C18H32N4O3/c1-18(2,3)12-22-11-14(10-15(22)23)19-16(24)13-6-8-21(9-7-13)17(25)20(4)5/h13-14H,6-12H2,1-5H3,(H,19,24)
• InChIKey: MQGRJBJUIMLNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.715451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11333416
• LogD (pH = 7.4): -0.11333379
• Log P: -0.113333784
• 摩尔折射率: 96.0733 cm^3
• 极化性: 37.22402 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.08
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4