(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 563393
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H24N4O3/c1-13-2-4-15(26-13)7-11-23-17-8-10-22(12-14(17)3-5-18(23)24)19(25)16-6-9-20-21-16/h2,4,6,9,14,17H,3,5,7-8,10-12H2,1H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: ZWEQIGUXHOADEX-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-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): 0.53077
• LogD (pH = 7.4): 0.5302618
• Log P: 0.5307787
• 摩尔折射率: 97.6262 cm^3
• 极化性: 36.42091 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4