(3aR,6aR)-2-acetyl-N-(furan-3-ylmethyl)-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 357414
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: [C@]12(C(=O)N(Cc3cocc3)C)CN(C(=O)C)C[C@H]1CNC2
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C15H21N3O3/c1-11(19)18-7-13-5-16-9-15(13,10-18)14(20)17(2)6-12-3-4-21-8-12/h3-4,8,13,16H,5-7,9-10H2,1-2H3/t13-,15-/m1/s1
• InChIKey: KEPDTYSURYCXAR-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-N-(furan-3-ylmethyl)-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-acetyl-N-(furan-3-ylmethyl)-N-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-acetyl-N-(3-furylmethyl)-N-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.4373717
• LogD (pH = 7.4): -4.031977
• Log P: -1.2039889
• 摩尔折射率: 77.3758 cm^3
• 极化性: 29.971748 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.64
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3