(3aS,6aS)-5-{[3-(4-methoxyphenoxy)phenyl]methyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 383470
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc(Oc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C21H26N2O2/c1-22-11-10-17-14-23(15-21(17)22)13-16-4-3-5-20(12-16)25-19-8-6-18(24-2)7-9-19/h3-9,12,17,21H,10-11,13-15H2,1-2H3/t17-,21+/m0/s1
• InChIKey: QZIQDTXJIRTDBH-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[3-(4-methoxyphenoxy)phenyl]methyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-{[3-(4-methoxyphenoxy)phenyl]methyl}-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS,6aS)-5-[3-(4-methoxyphenoxy)benzyl]-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): -0.37838587
• LogD (pH = 7.4): 1.052438
• Log P: 3.2298956
• 摩尔折射率: 100.5752 cm^3
• 极化性: 39.518692 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.05
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5