2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 355804
• 分子式: C14H24N6O2S
• 平均质量: 340.44436
• 单一同位素质量: 340.16814504
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1CCSCC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCSCC1
• InChI: InChI=1S/C14H24N6O2S/c1-11-7-18(8-12(2)22-11)9-13-15-16-17-20(13)10-14(21)19-3-5-23-6-4-19/h11-12H,3-10H2,1-2H3/t11-,12+
• InChIKey: INJDKALZAWWTHQ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-1-(thiomorpholin-4-yl)ethanone
• 别名: (2R*,6S*)-2,6-dimethyl-4-({1-[2-oxo-2-(4-thiomorpholinyl)ethyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5987099
• LogD (pH = 7.4): -0.53933585
• Log P: -0.5385239
• 摩尔折射率: 102.3767 cm^3
• 极化性: 34.4317 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.17
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4