ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-amido}piperidine-1-carboxylate

• ChemBase编号: 764568
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c12n(nnn2)CCCCC1C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C15H24N6O3/c1-2-24-15(23)20-9-6-11(7-10-20)16-14(22)12-5-3-4-8-21-13(12)17-18-19-21/h11-12H,2-10H2,1H3,(H,16,22)
• InChIKey: SASVVCYTQZNUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.076121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026871433
• LogD (pH = 7.4): -0.026871394
• Log P: -0.026871385
• 摩尔折射率: 99.1777 cm^3
• 极化性: 32.87649 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.17
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4