(4aS,8aR)-1-propyl-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 333733
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C15H22N4O2/c1-2-8-19-13-6-9-18(10-11(13)3-4-14(19)20)15(21)12-5-7-16-17-12/h5,7,11,13H,2-4,6,8-10H2,1H3,(H,16,17)/t11-,13+/m0/s1
• InChIKey: WJSURKFRVYBURE-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-(1H-pyrazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.320933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3658594
• LogD (pH = 7.4): 0.36535135
• Log P: 0.3658682
• 摩尔折射率: 79.8802 cm^3
• 极化性: 30.025171 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3