methyl 1-oxo-2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 512650
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(=O)c2cc(C(=O)OC)ccc2ccn1CCC(=O)N1CCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H20N2O4/c1-24-18(23)14-5-4-13-6-10-20(17(22)15(13)12-14)11-7-16(21)19-8-2-3-9-19/h4-6,10,12H,2-3,7-9,11H2,1H3
• InChIKey: AHWFQLHPMPFYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-oxo-2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 1-oxo-2-[3-oxo-3-(pyrrolidin-1-yl)propyl]isoquinoline-7-carboxylate
• 别名: methyl 1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3125857
• LogD (pH = 7.4): 1.3125858
• Log P: 1.3125858
• 摩尔折射率: 90.2984 cm^3
• 极化性: 33.766838 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.35
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5