1-methanesulfonyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane

• ChemBase编号: 543786
• 分子式: C13H22N6O3S
• 平均质量: 342.41718
• 单一同位素质量: 342.14740959
• SMILES: c12C(C(=O)N3CCN(S(=O)(=O)C)CCC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H22N6O3S/c1-23(21,22)18-7-4-6-17(9-10-18)13(20)11-5-2-3-8-19-12(11)14-15-16-19/h11H,2-10H2,1H3
• InChIKey: FLWXHONNYLVLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-methanesulfonyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane
• 别名: 9-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4039824
• LogD (pH = 7.4): -1.4039824
• Log P: -1.4039824
• 摩尔折射率: 96.7676 cm^3
• 极化性: 32.643833 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.15
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 1