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

• ChemBase编号: 713786
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)C2CCCC2)C3)O)cn(nc1)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cnn(c1)C)O)C1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-21-11-15(10-20-21)18(25)23-9-7-19(26)6-8-22(12-16(19)13-23)17(24)14-4-2-3-5-14/h10-11,14,16,26H,2-9,12-13H2,1H3/t16-,19-/m0/s1
• InChIKey: IQQXDCONFNTLFF-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26235518
• LogD (pH = 7.4): -0.2623403
• Log P: -0.26234007
• 摩尔折射率: 108.927 cm^3
• 极化性: 37.212257 Å^3
• 极化表面积: 78.67 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: -0.45
• LOG S: -2.75
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2