6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 565439
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C28H29N3O3/c1-16-4-7-21-20(8-9-25(34-3)26(21)29-16)23-14-19-15-31(11-10-24(19)30(2)27(23)32)28(33)22-13-17-5-6-18(22)12-17/h4-9,14,17-18,22H,10-13,15H2,1-3H3/t17-,18+,22-/m1/s1
• InChIKey: URNWJUOHXQSKGX-KGVIQGDOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-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): 2.0887806
• LogD (pH = 7.4): 2.0892284
• Log P: 2.089234
• 摩尔折射率: 133.4045 cm^3
• 极化性: 51.38718 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.52
• LOG S: -5.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2