1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 449863
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H26N2O4/c1-19-6-5-13-10-20(11-14(13)19)17(21)9-12-7-15(22-2)18(24-4)16(8-12)23-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: DYDUHVYHGPDKBF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: (3aS,6aS)-1-methyl-5-[(3,4,5-trimethoxyphenyl)acetyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2473807
• LogD (pH = 7.4): -0.53131163
• Log P: 0.75102687
• 摩尔折射率: 91.6413 cm^3
• 极化性: 35.746143 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.39
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5