N-({3-methyl-7-[4-(thiophen-2-yl)butanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 735578
• 分子式: C25H29N3O3S2
• 平均质量: 483.64606
• 单一同位素质量: 483.1650338
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CCCc3sccc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)CCCc1cccs1
• InChI: InChI=1S/C25H29N3O3S2/c1-19-24(16-27-33(30,31)18-20-7-3-2-4-8-20)23-12-13-28(17-21(23)15-26-19)25(29)11-5-9-22-10-6-14-32-22/h2-4,6-8,10,14-15,27H,5,9,11-13,16-18H2,1H3
• InChIKey: RFAVWBGNWYYBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(thiophen-2-yl)butanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({3-methyl-7-[4-(thiophen-2-yl)butanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({3-methyl-7-[4-(2-thienyl)butanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8784692
• LogD (pH = 7.4): 3.0443292
• Log P: 3.047798
• 摩尔折射率: 131.8385 cm^3
• 极化性: 51.39176 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -6.02
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 8