1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 457403
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(n(nnn1)C)SCC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)CSc1nnnn1C
• InChI: InChI=1S/C13H19N5OS/c1-9-3-4-10-6-18(7-11(10)5-9)12(19)8-20-13-14-15-16-17(13)2/h3,10-11H,4-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: LVWJQUNDSVXZPM-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 18.733173
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91483194
• LogD (pH = 7.4): 0.91483194
• Log P: 0.91483194
• 摩尔折射率: 92.8972 cm^3
• 极化性: 30.034658 Å^3
• 极化表面积: 63.91 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: 2.2
• LOG S: -3.22
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3