4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazole

• ChemBase编号: 540693
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]2[C@H](C1)CNC2)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C22H25N3O2/c1-14-20(13-25-11-15-9-23-10-16(15)12-25)24-22(27-14)19-7-8-21(26-2)18-6-4-3-5-17(18)19/h3-8,15-16,23H,9-13H2,1-2H3/t15-,16+
• InChIKey: FRVQUNNGYFBWBR-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazole
• 别名: (3aR*,6aS*)-2-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4919865
• LogD (pH = 7.4): -1.1086987
• Log P: 2.183918
• 摩尔折射率: 116.2674 cm^3
• 极化性: 42.902634 Å^3
• 极化表面积: 50.53 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.67
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4