2-{2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 857951
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: COc1ccc2c(c1OC)ccn(c2=O)CC(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C20H25N3O4/c1-26-17-6-5-15-14(19(17)27-2)7-9-22(20(15)25)12-18(24)23-10-13-4-3-8-21-16(13)11-23/h5-7,9,13,16,21H,3-4,8,10-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: QCEGQXVIVKCMKH-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1-one
• 别名: 5,6-dimethoxy-2-{2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.27561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.80009
• LogD (pH = 7.4): -1.7765304
• Log P: 0.38511387
• 摩尔折射率: 101.5359 cm^3
• 极化性: 38.860115 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.95
• LOG S: -3.57
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4