3-(3-acetylphenyl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 343929
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1sc(nc1)N1CCCC1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C25H28N4O2S/c1-17(30)18-6-5-7-19(12-18)22-13-20-15-28(11-8-23(20)27(2)24(22)31)16-21-14-26-25(32-21)29-9-3-4-10-29/h5-7,12-14H,3-4,8-11,15-16H2,1-2H3
• InChIKey: ATOXGOSCINEUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-methyl-6-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.9946575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6931
• LogD (pH = 7.4): 2.5493672
• Log P: 2.5851061
• 摩尔折射率: 130.5953 cm^3
• 极化性: 48.47697 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5