2-ethyl-8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 397227
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)cc(n2nnnc2)ccc1O
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cc(ccc2O)n2cnnn2)CCC1=O
• InChI: InChI=1S/C19H24N6O3/c1-2-23-11-19(8-6-17(23)27)7-3-9-24(12-19)18(28)15-10-14(4-5-16(15)26)25-13-20-21-22-25/h4-5,10,13,26H,2-3,6-9,11-12H2,1H3
• InChIKey: UTROWTNUPSHYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[2-hydroxy-5-(1H-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.629592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0520357
• LogD (pH = 7.4): 1.0276556
• Log P: 1.052356
• 摩尔折射率: 105.6023 cm^3
• 极化性: 39.15689 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.88
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3