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

• ChemBase编号: 313374
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C18H23N5O2/c1-12-21-16(22-25-12)14-5-3-13(4-6-14)7-20-17(24)18-10-19-8-15(18)9-23(2)11-18/h3-6,15,19H,7-11H2,1-2H3,(H,20,24)/t15-,18-/m1/s1
• InChIKey: PMMBQWGGZXRIGI-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.156448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0916963
• LogD (pH = 7.4): -2.988241
• Log P: 0.66852766
• 摩尔折射率: 106.1624 cm^3
• 极化性: 36.852978 Å^3
• 极化表面积: 83.29 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: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.89
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4