(4aS,8aS)-2-cyclohexyl-7-(1-methyl-1H-pyrazole-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 565865
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C2CCCCC2)O)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C1CCCCC1)O
• InChI: InChI=1S/C19H30N4O2/c1-21-12-15(11-20-21)18(24)23-10-8-19(25)7-9-22(13-16(19)14-23)17-5-3-2-4-6-17/h11-12,16-17,25H,2-10,13-14H2,1H3/t16-,19-/m0/s1
• InChIKey: ATCJDCWWAVGXJH-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclohexyl-7-(1-methyl-1H-pyrazole-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclohexyl-7-(1-methylpyrazole-4-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-cyclohexyl-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.776651
• LogD (pH = 7.4): -1.6102448
• Log P: 0.64110255
• 摩尔折射率: 109.0688 cm^3
• 极化性: 37.488808 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.06
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2