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

• ChemBase编号: 495459
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: [C@@]12(C(=O)NCCc3nc(no3)Cc3ccccc3)[C@@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c24-17(18-11-19-9-14(18)10-20-12-18)21-7-6-16-22-15(23-25-16)8-13-4-2-1-3-5-13/h1-5,14,19-20H,6-12H2,(H,21,24)/t14-,18-
• InChIKey: GTTVVWOUPAMOAP-PPUGGXLSSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.052555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.8623843
• LogD (pH = 7.4): -3.9354155
• Log P: 0.37251267
• 摩尔折射率: 94.3886 cm^3
• 极化性: 36.179947 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.25
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 6