1-[3-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 739254
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(c2c(CC1)ccc(c2)F)C)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H21FN2O2/c1-13-4-3-5-18(23)21(13)11-9-19(24)22-10-8-15-6-7-16(20)12-17(15)14(22)2/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: XRWJOTPICJRURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-methylpyridin-2-one
• 别名: 1-[3-(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-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): 2.1216547
• LogD (pH = 7.4): 2.1216547
• Log P: 2.1216547
• 摩尔折射率: 93.7181 cm^3
• 极化性: 34.403984 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.86
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3