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

• ChemBase编号: 742973
• 分子式: C13H22N6O3
• 平均质量: 310.35218
• 单一同位素质量: 310.17533859
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1OCCC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCCO1
• InChI: InChI=1S/C13H22N6O3/c1-10-6-17(7-11(2)22-10)8-12-14-15-16-18(12)9-13(20)19-4-3-5-21-19/h10-11H,3-9H2,1-2H3/t10-,11+
• InChIKey: DFJOIVDJWURARR-PHIMTYICSA-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-(1,2-oxazolidin-2-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-(1,2-oxazolidin-2-yl)ethanone
• 别名: (2R*,6S*)-4-({1-[2-(2-isoxazolidinyl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9203227
• LogD (pH = 7.4): -0.8609568
• Log P: -0.8601449
• 摩尔折射率: 91.2632 cm^3
• 极化性: 30.275595 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 0.26
• LOG S: -0.04
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4