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

• ChemBase编号: 715935
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: [C@@]12(C(=O)N(Cc3nc(no3)CCC)C)[C@@H](CN(C1)Cc1ccccc1)CNC2
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-7-18-23-19(28-24-18)13-25(2)20(27)21-14-22-10-17(21)12-26(15-21)11-16-8-5-4-6-9-16/h4-6,8-9,17,22H,3,7,10-15H2,1-2H3/t17-,21-/m1/s1
• InChIKey: PMUVGRIEQYWONJ-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8862698
• LogD (pH = 7.4): -1.7921389
• Log P: 1.8142077
• 摩尔折射率: 108.9992 cm^3
• 极化性: 41.695312 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.35
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7