1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 428144
• 分子式: C10H17N7O
• 平均质量: 251.28828
• 单一同位素质量: 251.1494582
• SMILES: n1(c(nnn1)N)CC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C10H17N7O/c1-15-3-2-7-4-16(5-8(7)15)9(18)6-17-10(11)12-13-14-17/h7-8H,2-6H2,1H3,(H2,11,12,14)/t7-,8+/m0/s1
• InChIKey: MBFINUFMHGKADJ-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(5-amino-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-{2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.620852
• LogD (pH = 7.4): -2.8800285
• Log P: -1.7009344
• 摩尔折射率: 78.679 cm^3
• 极化性: 24.473701 Å^3
• 极化表面积: 93.17 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: 1
• Log P: -1.65
• LOG S: -0.93
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 2