(3aS,6aS)-5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethyl-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide

• ChemBase编号: 655245
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)N(C)C)[C@@H]2CN(C(=O)CCn3nnc4c3cccc4)C[C@@H]2CC1
• Canonical SMILES: CN(C(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)CCn1nnc2c1cccc2)C
• InChI: InChI=1S/C18H24N6O2/c1-21(2)18(26)23-9-7-13-11-22(12-16(13)23)17(25)8-10-24-15-6-4-3-5-14(15)19-20-24/h3-6,13,16H,7-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: GRCPEUISAMMCOJ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethyl-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-5-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethyl-hexahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• 别名: (3aS,6aS)-5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethylhexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09369744
• LogD (pH = 7.4): 0.09370174
• Log P: 0.0937018
• 摩尔折射率: 107.6855 cm^3
• 极化性: 37.972507 Å^3
• 极化表面积: 74.57 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: 0.94
• LOG S: -2.6
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3