1-(cyclopropylmethyl)-6-(furan-3-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 335719
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cocc1)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1cocc1
• InChI: InChI=1S/C27H25N3O3/c1-17-5-8-22-21(3-2-4-24(22)28-17)23-13-20-15-29(26(31)19-10-12-33-16-19)11-9-25(20)30(27(23)32)14-18-6-7-18/h2-5,8,10,12-13,16,18H,6-7,9,11,14-15H2,1H3
• InChIKey: BZFJMGKWZFZKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(furan-3-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-(furan-3-carbonyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-(3-furoyl)-3-(2-methyl-5-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5819485
• LogD (pH = 7.4): 2.6042857
• Log P: 2.6045783
• 摩尔折射率: 127.0544 cm^3
• 极化性: 48.706425 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.51
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4