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

• ChemBase编号: 342579
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1oc(cc1)COC)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C29H29N3O4/c1-18-6-10-23-22(4-3-5-25(23)30-18)24-14-20-16-31(29(34)27-11-9-21(36-27)17-35-2)13-12-26(20)32(28(24)33)15-19-7-8-19/h3-6,9-11,14,19H,7-8,12-13,15-17H2,1-2H3
• InChIKey: ARPDVCBDHYQLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-[5-(methoxymethyl)furan-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-[5-(methoxymethyl)furan-2-carbonyl]-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-[5-(methoxymethyl)-2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2977276
• LogD (pH = 7.4): 2.3200648
• Log P: 2.3203573
• 摩尔折射率: 138.3765 cm^3
• 极化性: 53.0778 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -6.28
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5