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

• ChemBase编号: 344930
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)Cc4cscc4)c(nc3)C)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C26H31N3O4S/c1-17-21(14-28-23(30)11-18-6-10-34-16-18)20-5-9-29(15-19(20)13-27-17)25(32)22-12-24(31)33-26(22)7-3-2-4-8-26/h6,10,13,16,22H,2-5,7-9,11-12,14-15H2,1H3,(H,28,30)
• InChIKey: VXUZPBXAZNQUSC-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]-2-(thiophen-3-yl)acetamide
• 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]-2-(thiophen-3-yl)acetamide
• 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-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.957573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9582708
• LogD (pH = 7.4): 2.1264346
• Log P: 2.1291082
• 摩尔折射率: 129.0151 cm^3
• 极化性: 49.928795 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.79
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5