3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 374082
• 分子式: C28H27N3O3S
• 平均质量: 485.59728
• 单一同位素质量: 485.17731274
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(=O)[nH]c(cc1C)C)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C28H27N3O3S/c1-16-12-17(2)29-26(32)24(16)28(34)30-10-8-23-20(15-30)13-22(27(33)31(23)14-18-6-7-18)21-5-3-4-19-9-11-35-25(19)21/h3-5,9,11-13,18H,6-8,10,14-15H2,1-2H3,(H,29,32)
• InChIKey: LICFKZAQMNHPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-6-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.470041
• LogD (pH = 7.4): 2.4699538
• Log P: 2.470043
• 摩尔折射率: 140.2748 cm^3
• 极化性: 53.136383 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -7.2
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4