1-(cyclopropylmethyl)-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 636011
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1=C(OCCO1)C)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C28H29N3O4/c1-17-6-9-22-21(4-3-5-24(22)29-17)23-14-20-16-30(28(33)26-18(2)34-12-13-35-26)11-10-25(20)31(27(23)32)15-19-7-8-19/h3-6,9,14,19H,7-8,10-13,15-16H2,1-2H3
• InChIKey: CEKXOJTZTFRENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-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-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-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): 1.3612201
• LogD (pH = 7.4): 1.3835579
• Log P: 1.3838505
• 摩尔折射率: 135.8158 cm^3
• 极化性: 52.08262 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -6.11
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4