N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 387947
• 分子式: C22H27N3O6
• 平均质量: 429.46628
• 单一同位素质量: 429.1899856
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCC1OC2(CCN(C(=O)c3cocc3)CC2)CC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C22H27N3O6/c1-28-18-4-3-17(20(24-18)29-2)19(26)23-13-16-5-7-22(31-16)8-10-25(11-9-22)21(27)15-6-12-30-14-15/h3-4,6,12,14,16H,5,7-11,13H2,1-2H3,(H,23,26)
• InChIKey: FHYMZYNFZRXPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.297991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2939372
• LogD (pH = 7.4): 1.29394
• Log P: 1.2939404
• 摩尔折射率: 112.4801 cm^3
• 极化性: 42.529484 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.43
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 4