8-(4,6-dihydroxypyridine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 604850
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(nc1)O)O)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C19H27N3O5/c1-2-3-4-5-8-22-13-19(27-18(22)26)6-9-21(10-7-19)17(25)14-12-20-16(24)11-15(14)23/h11-12H,2-10,13H2,1H3,(H2,20,23,24)
• InChIKey: RTEBJFRIIGIRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dihydroxypyridine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4,6-dihydroxypyridine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4,6-dihydroxypyridin-3-yl)carbonyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.18
• 极化表面积: 103.2 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.805499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5289512
• LogD (pH = 7.4): 2.512794
• Log P: 2.5291643
• 摩尔折射率: 99.3903 cm^3
• 极化性: 37.948685 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6