1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 775574
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: N1(C(=O)CCCn2nnnc2)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C13H21N5O3/c19-11-4-9-6-17(7-10(9)5-12(11)20)13(21)2-1-3-18-8-14-15-16-18/h8-12,19-20H,1-7H2/t9-,10+,11-,12-/m0/s1
• InChIKey: DSPPONYDPUHZSS-USZNOCQGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: (3aR*,5S*,6S*,7aS*)-2-[4-(1H-tetrazol-1-yl)butanoyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9036895
• LogD (pH = 7.4): -1.9036893
• Log P: -1.9036891
• 摩尔折射率: 87.6042 cm^3
• 极化性: 28.612652 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.42
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4