3-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 530546
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H18FN3O3/c1-10-13-8-12(17)3-2-11(13)5-7-19(10)15(22)9-20-14(21)4-6-18-16(20)23/h2-3,8,10H,4-7,9H2,1H3,(H,18,23)
• InChIKey: JNLIVHKKTSJAQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.766378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45249972
• LogD (pH = 7.4): 0.4524979
• Log P: 0.45249975
• 摩尔折射率: 80.8998 cm^3
• 极化性: 30.678381 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2