2-ethyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 427866
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)cccc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H22N6O2/c1-2-23-12-18(11-15(23)25)7-9-24(10-8-18)17(26)14-6-4-3-5-13(14)16-19-21-22-20-16/h3-6H,2,7-12H2,1H3,(H,19,20,21,22)
• InChIKey: IMTXDMUONBJHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[2-(1H-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 4.1332994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84083134
• LogD (pH = 7.4): -1.2538903
• Log P: 0.34858096
• 摩尔折射率: 109.6017 cm^3
• 极化性: 36.697304 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.93
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3