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

• ChemBase编号: 388019
• 分子式: C26H23N3O3S
• 平均质量: 457.54412
• 单一同位素质量: 457.14601261
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cnc(cc1)O)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C26H23N3O3S/c30-23-7-6-18(13-27-23)25(31)28-10-8-22-19(15-28)12-21(26(32)29(22)14-16-4-5-16)20-3-1-2-17-9-11-33-24(17)20/h1-3,6-7,9,11-13,16H,4-5,8,10,14-15H2,(H,27,30)
• InChIKey: JFOSAHHNJVIVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(6-hydroxypyridine-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-(6-hydroxypyridine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-6-[(6-hydroxy-3-pyridinyl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.272462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.124536
• LogD (pH = 7.4): 3.1239777
• Log P: 3.1245525
• 摩尔折射率: 129.5058 cm^3
• 极化性: 49.334972 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 4.22
• LOG S: -6.6
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4