1-{2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 821837
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(N2CCC(CCN3C(=O)CCC3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H26N4O/c1-13-12-18-14(2)17(19-13)21-10-6-15(7-11-21)5-9-20-8-3-4-16(20)22/h12,15H,3-11H2,1-2H3
• InChIKey: PMWVAKHMSLQEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(3,6-dimethyl-2-pyrazinyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81046736
• LogD (pH = 7.4): 0.8110543
• Log P: 0.8110618
• 摩尔折射率: 87.7829 cm^3
• 极化性: 33.21547 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.75
• LOG S: -2.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4