1-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 849000
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: [C@@]12([C@H](N(C(=O)CSC)CCC2)CCN(C(=O)c2ccncc2)C1)CO
• Canonical SMILES: CSCC(=O)N1CCC[C@]2([C@H]1CCN(C2)C(=O)c1ccncc1)CO
• InChI: InChI=1S/C18H25N3O3S/c1-25-11-16(23)21-9-2-6-18(13-22)12-20(10-5-15(18)21)17(24)14-3-7-19-8-4-14/h3-4,7-8,15,22H,2,5-6,9-13H2,1H3/t15-,18-/m1/s1
• InChIKey: UEIOXSSPYDRJNA-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyridine-4-carbonyl)-hexahydro-2H-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: [(4aS*,8aR*)-6-isonicotinoyl-1-[(methylthio)acetyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.021973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42008293
• LogD (pH = 7.4): -0.41725552
• Log P: -0.4172193
• 摩尔折射率: 98.3788 cm^3
• 极化性: 37.82696 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.63
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4