2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 489102
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCc1c(C)ncc2c1CCNC2)O
• InChI: InChI=1S/C15H23N3O2S/c1-10-13(9-18-15(20)14(19)4-6-21-2)12-3-5-16-7-11(12)8-17-10/h8,14,16,19H,3-7,9H2,1-2H3,(H,18,20)
• InChIKey: WNSZPQUGHPABGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.097552
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1961086
• LogD (pH = 7.4): -1.6638712
• Log P: -0.1672595
• 摩尔折射率: 86.2522 cm^3
• 极化性: 33.372368 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.14
• LOG S: -1.35
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6