(3ar,6ar)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 730067
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: [C@]12(C(=O)N(Cc3cc(no3)c3ccccc3)C)[C@H](CNC1)CNC2
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CNC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-22(17(23)18-11-19-8-14(18)9-20-12-18)10-15-7-16(21-24-15)13-5-3-2-4-6-13/h2-7,14,19-20H,8-12H2,1H3/t14-,18-
• InChIKey: PQHKZSBHDIYJTN-PPUGGXLSSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.43
• 极化表面积: 70.4 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.700734
• LogD (pH = 7.4): -3.8628676
• Log P: 0.36344555
• 摩尔折射率: 91.3802 cm^3
• 极化性: 36.638847 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 4