1-(cyclopropylmethyl)-6-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 663568
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cn1nc(nc1C)C)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C28H30N6O2/c1-17-7-10-23-22(5-4-6-25(23)29-17)24-13-21-15-32(27(35)16-34-19(3)30-18(2)31-34)12-11-26(21)33(28(24)36)14-20-8-9-20/h4-7,10,13,20H,8-9,11-12,14-16H2,1-3H3
• InChIKey: IGZUBXBVWFUCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1005101
• LogD (pH = 7.4): 2.1236532
• Log P: 2.1239562
• 摩尔折射率: 150.512 cm^3
• 极化性: 53.346138 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -6.06
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5