6-methyl-1-(3-oxo-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 624520
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCn2c(=O)cccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H24N4O3/c1-12(2)17-19-18(25-20-17)14-7-5-10-22(14)16(24)9-11-21-13(3)6-4-8-15(21)23/h4,6,8,12,14H,5,7,9-11H2,1-3H3
• InChIKey: NNGMEUYORRWZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(3-oxo-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.27

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9526836
• LogD (pH = 7.4): 1.9526836
• Log P: 1.9526836
• 摩尔折射率: 96.8285 cm^3
• 极化性: 35.344063 Å^3
• 极化表面积: 79.54 Å^2