(3aS,6aS)-N,N-dimethyl-5-(5-phenoxyfuran-2-carbonyl)-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide

• ChemBase编号: 518479
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)N(C)C)[C@@H]2CN(C(=O)c3oc(cc3)Oc3ccccc3)C[C@@H]2CC1
• Canonical SMILES: CN(C(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(o1)Oc1ccccc1)C
• InChI: InChI=1S/C20H23N3O4/c1-21(2)20(25)23-11-10-14-12-22(13-16(14)23)19(24)17-8-9-18(27-17)26-15-6-4-3-5-7-15/h3-9,14,16H,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CAWYOGLXRCOBGB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N,N-dimethyl-5-(5-phenoxyfuran-2-carbonyl)-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-N,N-dimethyl-5-(5-phenoxyfuran-2-carbonyl)-hexahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• 别名: (3aS,6aS)-N,N-dimethyl-5-(5-phenoxy-2-furoyl)hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2344009
• LogD (pH = 7.4): 1.2344011
• Log P: 1.2344011
• 摩尔折射率: 98.8266 cm^3
• 极化性: 37.866497 Å^3
• 极化表面积: 66.23 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: 0
• Log P: 2.57
• LOG S: -4.09
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3