(3aR,6aR)-2-methyl-N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 526519
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1nc(no1)c1ccc(cc1)C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-3-5-14(6-4-13)17-22-16(26-23-17)7-8-21-18(25)19-11-20-9-15(19)10-24(2)12-19/h3-6,15,20H,7-12H2,1-2H3,(H,21,25)/t15-,19-/m1/s1
• InChIKey: DMMNXBGWRUOFLZ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.265614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4485
• LogD (pH = 7.4): -2.3442554
• Log P: 1.3174976
• 摩尔折射率: 110.7893 cm^3
• 极化性: 38.697758 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 1.75
• LOG S: -3.29
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5