1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 680188
• 分子式: C13H24N6O
• 平均质量: 280.36926
• 单一同位素质量: 280.20115942
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C13H24N6O/c1-11-14-15-16-19(11)9-7-13(20)18-8-5-4-6-12(10-18)17(2)3/h12H,4-10H2,1-3H3/t12-/m0/s1
• InChIKey: FJKWAEHVTCZTEQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (3S)-N,N-dimethyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4407027
• LogD (pH = 7.4): -1.847052
• Log P: -0.24004027
• 摩尔折射率: 90.2062 cm^3
• 极化性: 29.44741 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4