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

• ChemBase编号: 596625
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N1CCCCCCC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCCCCCC1
• InChI: InChI=1S/C17H30N6O2/c1-14-10-21(11-15(2)25-14)12-16-18-19-20-23(16)13-17(24)22-8-6-4-3-5-7-9-22/h14-15H,3-13H2,1-2H3/t14-,15+
• InChIKey: SJQBTLUJXYPIGK-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(azocan-1-yl)-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-[(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetyl]azocane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.77963483
• LogD (pH = 7.4): 0.8390088
• Log P: 0.8398208
• 摩尔折射率: 108.3606 cm^3
• 极化性: 36.86194 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: 1.77
• LOG S: -0.48
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4