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

• ChemBase编号: 787703
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2c(cc(o2)COc2ccccc2)C)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-14-10-17(13-24-16-6-4-3-5-7-16)25-19(14)20(23)22-11-15-8-9-21(2)18(15)12-22/h3-7,10,15,18H,8-9,11-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: XJZDTWKMNCSSQS-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-methyl-5-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-1-methyl-5-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS,6aS)-1-methyl-5-[3-methyl-5-(phenoxymethyl)-2-furoyl]octahydropyrrolo[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): -0.2622049
• LogD (pH = 7.4): 1.5101469
• Log P: 2.3043463
• 摩尔折射率: 96.5857 cm^3
• 极化性: 36.86589 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4