(4aS,8aS)-2-cyclopentanecarbonyl-7-(1-methyl-1H-pyrazole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 827445
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(nn(cc1)C)C(=O)N1C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccn(n1)C)O)C1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-21-9-6-16(20-21)18(25)23-11-8-19(26)7-10-22(12-15(19)13-23)17(24)14-4-2-3-5-14/h6,9,14-15,26H,2-5,7-8,10-13H2,1H3/t15-,19-/m0/s1
• InChIKey: REGFYPWQBRXQBL-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(1-methyl-1H-pyrazole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(1-methylpyrazole-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[(1-methyl-1H-pyrazol-3-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12350756
• LogD (pH = 7.4): 0.12351017
• Log P: 0.12351025
• 摩尔折射率: 108.555 cm^3
• 极化性: 37.216232 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: -1.07
• LOG S: -2.22
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2