6-[(3S)-3-hydroxy-3-phenylpropyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 623183
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(=O)c2c(ccn1CC[C@@H](c1ccccc1)O)nccc2
• Canonical SMILES: O[C@H](c1ccccc1)CCn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C17H16N2O2/c20-16(13-5-2-1-3-6-13)9-12-19-11-8-15-14(17(19)21)7-4-10-18-15/h1-8,10-11,16,20H,9,12H2/t16-/m0/s1
• InChIKey: GTWHFDYCBZWWAQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S)-3-hydroxy-3-phenylpropyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[(3S)-3-hydroxy-3-phenylpropyl]-1,6-naphthyridin-5-one
• 别名: 6-[(3S)-3-hydroxy-3-phenylpropyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• Acid pKa: 14.441929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7149912
• LogD (pH = 7.4): 1.7179544
• Log P: 1.7179924
• 摩尔折射率: 81.169 cm^3
• 极化性: 30.783226 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.78
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4