(3aS,6aS)-5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 330603
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C19H22N2O3/c1-20-10-9-14-11-21(12-16(14)20)19(22)18-8-7-17(24-18)13-3-5-15(23-2)6-4-13/h3-8,14,16H,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QVGCDCQFZDKYBG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS,6aS)-5-[5-(4-methoxyphenyl)-2-furoyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8500721
• LogD (pH = 7.4): 0.92213815
• Log P: 1.7136772
• 摩尔折射率: 92.0681 cm^3
• 极化性: 36.45916 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.42
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3