N-({7-[(2S)-2-acetamido-4-methylpentanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 385744
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CC(C)C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C26H34N4O3S/c1-16(2)12-23(29-18(4)31)26(33)30-11-10-20-19(15-30)13-27-17(3)22(20)14-28-25(32)21-8-6-7-9-24(21)34-5/h6-9,13,16,23H,10-12,14-15H2,1-5H3,(H,28,32)(H,29,31)/t23-/m0/s1
• InChIKey: ALMWDLPGDDLNBG-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2S)-2-acetamido-4-methylpentanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[(2S)-2-acetamido-4-methylpentanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(N-acetyl-L-leucyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 12.728221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0689034
• LogD (pH = 7.4): 2.2370458
• Log P: 2.239721
• 摩尔折射率: 136.9337 cm^3
• 极化性: 52.2911 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.11
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6