3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 549018
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C17H21N3O5/c1-24-13-7-11-4-6-19(9-12(11)8-14(13)25-2)16(22)10-20-15(21)3-5-18-17(20)23/h7-8H,3-6,9-10H2,1-2H3,(H,18,23)
• InChIKey: XLWSWIMCGIUIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• 别名: 3-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.065175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42211977
• LogD (pH = 7.4): -0.4221207
• Log P: -0.42211974
• 摩尔折射率: 89.191 cm^3
• 极化性: 34.20072 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.39
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4