2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide

• ChemBase编号: 313929
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H30N6O2/c25-17(19-15-11-18(26-14-15)7-3-4-8-18)13-24-16(20-21-22-24)12-23-9-5-1-2-6-10-23/h15H,1-14H2,(H,19,25)
• InChIKey: FZZFNSZHOBTSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide
• 别名: 2-[5-(azepan-1-ylmethyl)-1H-tetrazol-1-yl]-N-1-oxaspiro[4.4]non-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.823847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.476736
• LogD (pH = 7.4): 0.65958357
• Log P: 0.7366234
• 摩尔折射率: 110.8637 cm^3
• 极化性: 37.977745 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5