N-ethyl-N-(2-methylprop-2-en-1-yl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 845644
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C1(C(=O)N(CC(=C)C)CC)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)CC(=C)C
• InChI: InChI=1S/C19H31N3O3/c1-4-20(13-15(2)3)19(25)16-8-9-18(24)22(14-16)12-6-11-21-10-5-7-17(21)23/h16H,2,4-14H2,1,3H3
• InChIKey: JIYGBTFEFWUURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.028383765
• LogD (pH = 7.4): -0.02838248
• Log P: -0.028382463
• 摩尔折射率: 97.7014 cm^3
• 极化性: 37.665703 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.47
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7