N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 741609
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)c4scnc4)c(nc3)C)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C24H28N4O4S/c1-15-18(11-27-22(30)20-12-25-14-33-20)17-5-8-28(13-16(17)10-26-15)23(31)19-9-21(29)32-24(19)6-3-2-4-7-24/h10,12,14,19H,2-9,11,13H2,1H3,(H,27,30)
• InChIKey: NTKFGHOKCQYKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-({3-methyl-7-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.540189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98890996
• LogD (pH = 7.4): 1.1570569
• Log P: 1.159733
• 摩尔折射率: 122.8504 cm^3
• 极化性: 47.061714 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.06
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4