3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 418247
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C15H16ClN3O3/c16-12-3-1-2-10-8-18(7-5-11(10)12)14(21)9-19-13(20)4-6-17-15(19)22/h1-3H,4-9H2,(H,17,22)
• InChIKey: HUOFBJDOOOTJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• 别名: 3-[2-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 12.683608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49726743
• LogD (pH = 7.4): 0.49726522
• Log P: 0.49726745
• 摩尔折射率: 81.0694 cm^3
• 极化性: 31.030848 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: 0.1
• LOG S: -2.94
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2