N-methyl-5-oxo-1-(prop-2-en-1-yl)-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 745380
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: C1(C(=O)N(Cc2nccnc2)C)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C14H18N4O2/c1-3-6-18-9-11(7-13(18)19)14(20)17(2)10-12-8-15-4-5-16-12/h3-5,8,11H,1,6-7,9-10H2,2H3
• InChIKey: NDDJYCOMSCRIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-(prop-2-en-1-yl)-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-1-(prop-2-en-1-yl)-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-methyl-5-oxo-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2350247
• LogD (pH = 7.4): -1.2350218
• Log P: -1.2350217
• 摩尔折射率: 73.7954 cm^3
• 极化性: 28.419416 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.58
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5