3-methoxy-1-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 754947
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: n1(c(=O)c(ccc1)OC)CC1CN(CC1)C(C)C
• Canonical SMILES: COc1cccn(c1=O)CC1CCN(C1)C(C)C
• InChI: InChI=1S/C14H22N2O2/c1-11(2)15-8-6-12(9-15)10-16-7-4-5-13(18-3)14(16)17/h4-5,7,11-12H,6,8-10H2,1-3H3
• InChIKey: PLYYYMFIMWNHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(1-isopropylpyrrolidin-3-yl)methyl]-3-methoxypyridin-2-one
• 别名: 1-[(1-isopropylpyrrolidin-3-yl)methyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4319496
• LogD (pH = 7.4): -1.1828154
• Log P: 0.96431893
• 摩尔折射率: 74.3973 cm^3
• 极化性: 28.000912 Å^3
• 极化表面积: 32.78 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: 1.09
• LOG S: -1.96
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4