(3aR,6aS)-2-[(6-methoxynaphthalen-2-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole

• ChemBase编号: 613309
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C19H24N2O/c1-20-10-17-12-21(13-18(17)11-20)9-14-3-4-16-8-19(22-2)6-5-15(16)7-14/h3-8,17-18H,9-13H2,1-2H3/t17-,18+
• InChIKey: UIVFRUFQIKYIHU-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-[(6-methoxynaphthalen-2-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC传统名: (3aR,6aS)-2-[(6-methoxynaphthalen-2-yl)methyl]-5-methyl-hexahydropyrrolo[3,4-c]pyrrole
• 别名: (3aR*,6aS*)-2-[(6-methoxy-2-naphthyl)methyl]-5-methyloctahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2474139
• LogD (pH = 7.4): -0.8276233
• Log P: 2.319271
• 摩尔折射率: 91.1236 cm^3
• 极化性: 36.765038 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.79
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3