(4aS,8aS)-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 653727
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(nc(nn1C)C)CN1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cc1nn(c(n1)CN1CC[C@@]2([C@H](C1)CNCC2)O)C
• InChI: InChI=1S/C13H23N5O/c1-10-15-12(17(2)16-10)9-18-6-4-13(19)3-5-14-7-11(13)8-18/h11,14,19H,3-9H2,1-2H3/t11-,13-/m0/s1
• InChIKey: DJFDUXOETLWDCJ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.391203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.750303
• LogD (pH = 7.4): -3.5119975
• Log P: -1.1322836
• 摩尔折射率: 85.5563 cm^3
• 极化性: 28.575132 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: 0.58
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 2