methyl (3R)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase编号: 194467
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: N1(C(=O)Nc2c(C(=O)OC)cccc2)[C@H](Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1Cc2ccccc2CN1C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C20H20N2O5/c1-26-18(23)15-9-5-6-10-16(15)21-20(25)22-12-14-8-4-3-7-13(14)11-17(22)19(24)27-2/h3-10,17H,11-12H2,1-2H3,(H,21,25)/t17-/m1/s1
• InChIKey: AHMQAWPERPLUMN-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3R)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC传统名: methyl (3R)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-3,4-dihydro-1H-isoquinoline-3-carboxylate

登记号

• PubChem SID: 164250377
• PubChem CID: 6567990

理论计算性质

• Acid pKa: 11.728559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5784347
• LogD (pH = 7.4): 3.5784156
• Log P: 3.578435
• 摩尔折射率: 99.9376 cm^3
• 极化性: 37.78756 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds