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

• ChemBase编号: 691284
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)c4sccc4)c(nc3)C)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C
• InChI: InChI=1S/C25H29N3O4S/c1-16-19(14-27-23(30)21-6-5-11-33-21)18-7-10-28(15-17(18)13-26-16)24(31)20-12-22(29)32-25(20)8-3-2-4-9-25/h5-6,11,13,20H,2-4,7-10,12,14-15H2,1H3,(H,27,30)
• InChIKey: WNWINGYITNHANU-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]thiophene-2-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]thiophene-2-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)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.06631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1105638
• LogD (pH = 7.4): 2.278709
• Log P: 2.2813823
• 摩尔折射率: 124.7478 cm^3
• 极化性: 47.90316 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.71
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4