5-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase编号: 627988
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H20N6O/c1-20-8-7-13-9-22(10-14(13)20)16(23)12-5-3-11(4-6-12)15-17-19-21(2)18-15/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CMCBTJZINVIWTI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• 别名: (3aS,6aS)-1-methyl-5-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4136121
• LogD (pH = 7.4): 0.37435207
• Log P: 1.4117602
• 摩尔折射率: 110.7785 cm^3
• 极化性: 33.22035 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.84
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2