1-{3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 696690
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H20N2O3/c1-13-5-2-8-16(20)18(13)11-9-17(21)19-10-3-6-14(19)15-7-4-12-22-15/h2,4-5,7-8,12,14H,3,6,9-11H2,1H3
• InChIKey: FRGJYQTVFBISBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[2-(2-furyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0483005
• LogD (pH = 7.4): 1.0483005
• Log P: 1.0483005
• 摩尔折射率: 85.3754 cm^3
• 极化性: 31.620625 Å^3
• 极化表面积: 53.76 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: 1.39
• LOG S: -2.58
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 4