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

• ChemBase编号: 394756
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1OCCC1)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C)C1CCCO1
• InChI: InChI=1S/C27H29N3O3/c1-17-7-10-21-20(4-2-5-23(21)28-17)22-14-19-16-29(27(32)25-6-3-13-33-25)12-11-24(19)30(26(22)31)15-18-8-9-18/h2,4-5,7,10,14,18,25H,3,6,8-9,11-13,15-16H2,1H3
• InChIKey: VWKWLJZPLVWTOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.905304
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0311608
• LogD (pH = 7.4): 2.053498
• Log P: 2.0537906
• 摩尔折射率: 127.6102 cm^3
• 极化性: 49.79426 Å^3
• 极化表面积: 62.74 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: 2.79
• LOG S: -4.6
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4