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

• ChemBase编号: 728428
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)NCC(=O)OCC)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-2-31-21(28)15-25-23(30)27-13-10-17-8-9-20(14-18(17)16-27)26-22(29)24(11-12-24)19-6-4-3-5-7-19/h3-9,14H,2,10-13,15-16H2,1H3,(H,25,30)(H,26,29)
• InChIKey: IKHQYQVCISFGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.759566
• LogD (pH = 7.4): 2.7595658
• Log P: 2.759566
• 摩尔折射率: 118.2154 cm^3
• 极化性: 44.87052 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -6.97
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5