ethyl 2-{[7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}acetate

• ChemBase编号: 517444
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)NCC(=O)OCC)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C20H22N4O4/c1-2-28-18(25)12-22-20(27)24-10-7-14-3-4-17(11-16(14)13-24)23-19(26)15-5-8-21-9-6-15/h3-6,8-9,11H,2,7,10,12-13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: DGVZYEXBSBMLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[7-(pyridine-4-amido)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]acetate
• 别名: ethyl N-{[7-(isonicotinoylamino)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.179029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92621636
• LogD (pH = 7.4): 0.92645
• Log P: 0.92645365
• 摩尔折射率: 104.7338 cm^3
• 极化性: 39.184956 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -5.29
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4