6-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 760269
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1noc(c1)C1CC1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C28H31FN4O3/c29-22-6-4-5-20(15-22)23-16-21-18-32(28(35)24-17-26(36-30-24)19-7-8-19)12-9-25(21)33(27(23)34)14-13-31-10-2-1-3-11-31/h4-6,15-17,19H,1-3,7-14,18H2
• InChIKey: MHYQNXFYKCBYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.120226875
• LogD (pH = 7.4): 1.8941834
• Log P: 2.7801697
• 摩尔折射率: 137.8768 cm^3
• 极化性: 50.90789 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.49
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 6