2-methoxy-5-oxo-6-[(2R)-oxolan-2-ylmethyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 679375
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)C[C@@H]1OCCC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)C[C@H]1CCCO1
• InChI: InChI=1S/C15H15N3O3/c1-20-14-10(8-16)7-12-13(17-14)4-5-18(15(12)19)9-11-3-2-6-21-11/h4-5,7,11H,2-3,6,9H2,1H3/t11-/m1/s1
• InChIKey: SJZZBEOUIJHLJH-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-oxo-6-[(2R)-oxolan-2-ylmethyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-5-oxo-6-[(2R)-oxolan-2-ylmethyl]-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-5-oxo-6-[(2R)-tetrahydrofuran-2-ylmethyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.275366
• LogD (pH = 7.4): 1.275366
• Log P: 1.275366
• 摩尔折射率: 76.4815 cm^3
• 极化性: 28.624493 Å^3
• 极化表面积: 75.45 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.07
• 极化表面积: 77.14 Å^2
• 可自由旋转的化学键: 3