2-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 555792
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1C[C@H]2[C@@H](C1)CNC2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C19H23N3O4/c1-25-16-4-3-15-14(18(16)26-2)5-6-21(19(15)24)11-17(23)22-9-12-7-20-8-13(12)10-22/h3-6,12-13,20H,7-11H2,1-2H3/t12-,13+
• InChIKey: YBLGYHVAOPEMCL-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-{2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.287868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6996636
• LogD (pH = 7.4): -3.5880008
• Log P: -0.4592689
• 摩尔折射率: 97.2739 cm^3
• 极化性: 37.024788 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: 1.2
• LOG S: -2.83
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4