6-(oxan-4-yl)-3-[(E)-2-phenylethenyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 679523
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: n1(c2c(cc(c1=O)/C=C/c1ccccc1)CN(CC2)C1CCOCC1)Cc1ncccc1
• Canonical SMILES: O=c1c(/C=C/c2ccccc2)cc2c(n1Cc1ccccn1)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C27H29N3O2/c31-27-22(10-9-21-6-2-1-3-7-21)18-23-19-29(25-12-16-32-17-13-25)15-11-26(23)30(27)20-24-8-4-5-14-28-24/h1-10,14,18,25H,11-13,15-17,19-20H2/b10-9+
• InChIKey: PQCRDXCUJIHOND-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 6-(oxan-4-yl)-3-[(E)-2-phenylethenyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(oxan-4-yl)-3-[(E)-2-phenylethenyl]-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-[(E)-2-phenylvinyl]-1-(2-pyridinylmethyl)-6-(tetrahydro-2H-pyran-4-yl)-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): -0.6016656
• LogD (pH = 7.4): 1.1506073
• Log P: 2.334303
• 摩尔折射率: 129.8721 cm^3
• 极化性: 49.096508 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5