2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridine

• ChemBase编号: 696826
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2C[C@@H]3[C@H](C2)CNC3)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C21H23N5O2/c1-27-18-5-2-14(3-6-18)8-19-24-21(28-25-19)15-4-7-20(23-11-15)26-12-16-9-22-10-17(16)13-26/h2-7,11,16-17,22H,8-10,12-13H2,1H3/t16-,17+
• InChIKey: VMHHNZHXUXGWPH-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC传统名: 2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridine
• 别名: (3aR*,6aS*)-2-{5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67033947
• LogD (pH = 7.4): -0.42981482
• Log P: 2.7796543
• 摩尔折射率: 118.4852 cm^3
• 极化性: 40.945614 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.14
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5