1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 426325
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: [C@@H]12[C@@](CCN(C1)C(=O)CSC)(CCN(C2)Cc1n(ccn1)C)O
• Canonical SMILES: CSCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1nccn1C)O
• InChI: InChI=1S/C16H26N4O2S/c1-18-8-5-17-14(18)11-19-6-3-16(22)4-7-20(10-13(16)9-19)15(21)12-23-2/h5,8,13,22H,3-4,6-7,9-12H2,1-2H3/t13-,16-/m0/s1
• InChIKey: NZZOYJVBRKHIKR-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(methylsulfanyl)ethanone
• 别名: (4aS*,8aS*)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-7-[(methylthio)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2853994
• LogD (pH = 7.4): -1.0563003
• Log P: -0.9237822
• 摩尔折射率: 92.752 cm^3
• 极化性: 35.977535 Å^3
• 极化表面积: 61.6 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: -0.38
• LOG S: -2.65
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4