1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 414973
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2C[C@@H](N(C)C)CCCC2)cc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)Cc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C17H24N6O/c1-21(2)16-5-3-4-10-22(12-16)17(24)11-14-6-8-15(9-7-14)23-13-18-19-20-23/h6-9,13,16H,3-5,10-12H2,1-2H3/t16-/m0/s1
• InChIKey: HJVDPKKPECUYKQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (3S)-N,N-dimethyl-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9830525
• LogD (pH = 7.4): -0.38939887
• Log P: 1.2176057
• 摩尔折射率: 95.7474 cm^3
• 极化性: 36.076183 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: 1.09
• LOG S: -2.53
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4