9-(2,6-dimethoxypyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 697566
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H24N2O5/c1-22-14-6-5-12(15(18-14)23-2)16(21)19-9-7-17(8-10-19)13(20)4-3-11-24-17/h5-6,13,20H,3-4,7-11H2,1-2H3
• InChIKey: JMSXHLGJVXQSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethoxypyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(2,6-dimethoxypyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58755255
• LogD (pH = 7.4): 0.5875555
• Log P: 0.5875557
• 摩尔折射率: 88.1949 cm^3
• 极化性: 33.816326 Å^3
• 极化表面积: 81.12 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: 1.49
• LOG S: -2.92
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 3