5,6-dimethoxy-2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 535388
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C19H24N2O5/c1-24-12-13-5-4-9-21(13)17(22)11-20-10-8-14-15(19(20)23)6-7-16(25-2)18(14)26-3/h6-8,10,13H,4-5,9,11-12H2,1-3H3/t13-/m0/s1
• InChIKey: CTKXHQDTCDZMQA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.237932
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76954514
• LogD (pH = 7.4): 0.76954514
• Log P: 0.76954514
• 摩尔折射率: 97.2138 cm^3
• 极化性: 36.935013 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 1.68
• LOG S: -3.26
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6