methyl 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 375412
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H22N2O5/c1-12-9-21(10-13(2)26-12)17(22)11-20-7-6-14-4-5-15(19(24)25-3)8-16(14)18(20)23/h4-8,12-13H,9-11H2,1-3H3/t12-,13+
• InChIKey: MAVSUJJNPAYHMI-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• Acid pKa: 16.243162
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2844251
• LogD (pH = 7.4): 1.2844251
• Log P: 1.2844251
• 摩尔折射率: 95.9701 cm^3
• 极化性: 36.323677 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4