1-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 715386
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C18H19FN2O3/c1-12-15-10-14(19)6-5-13(15)7-9-21(12)17(22)11-20-8-3-4-16(24-2)18(20)23/h3-6,8,10,12H,7,9,11H2,1-2H3
• InChIKey: RFVZTMPSEBAJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methoxypyridin-2-one
• 别名: 1-[2-(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.21073
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5485724
• LogD (pH = 7.4): 1.5485724
• Log P: 1.5485724
• 摩尔折射率: 89.9182 cm^3
• 极化性: 33.289062 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.42
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3