1-ethyl-7-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 750686
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCn1cc(C(=O)NC2COC3(C2)CCCC3)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C20H25N3O3/c1-3-23-11-16(17(24)15-7-6-13(2)21-18(15)23)19(25)22-14-10-20(26-12-14)8-4-5-9-20/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,22,25)
• InChIKey: NFRDILRQLNUCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-7-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-7-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4-oxo-1,8-naphthyridine-3-carboxamide
• 别名: 1-ethyl-7-methyl-N-1-oxaspiro[4.4]non-3-yl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.900228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7685364
• LogD (pH = 7.4): 1.8336015
• Log P: 1.834499
• 摩尔折射率: 99.4563 cm^3
• 极化性: 37.654522 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.26
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 2