1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 522055
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: [C@@H]12[C@@](CCN(C(=O)CCSC)C1)(CCN(C2)Cc1n(ccn1)C)O
• Canonical SMILES: CSCCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1nccn1C)O
• InChI: InChI=1S/C17H28N4O2S/c1-19-9-6-18-15(19)13-20-7-4-17(23)5-8-21(12-14(17)11-20)16(22)3-10-24-2/h6,9,14,23H,3-5,7-8,10-13H2,1-2H3/t14-,17-/m0/s1
• InChIKey: LJTHWJQEHBMQBI-YOEHRIQHSA-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]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (4aS*,8aS*)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-7-[3-(methylthio)propanoyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8408312
• LogD (pH = 7.4): -0.6117316
• Log P: -0.47921357
• 摩尔折射率: 97.353 cm^3
• 极化性: 37.811935 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.94
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5