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

• ChemBase编号: 680745
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(=O)N(C)C)[C@@H]2CN(C(=O)Cn3nc(nn3)c3ccccc3)C[C@@H]2CC1
• Canonical SMILES: CN(C(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)Cn1nnc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H23N7O2/c1-22(2)18(27)24-9-8-14-10-23(11-15(14)24)16(26)12-25-20-17(19-21-25)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QLBKUHLWUPSNSF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8801129
• LogD (pH = 7.4): 0.88011307
• Log P: 0.88011307
• 摩尔折射率: 122.3482 cm^3
• 极化性: 38.049194 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.68
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3