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

• ChemBase编号: 386916
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1([C@H]2[C@H](CN(c3ncccn3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)c1ncccn1
• InChI: InChI=1S/C19H24N4O2/c1-14-3-5-16(25-14)7-12-23-17-8-11-22(19-20-9-2-10-21-19)13-15(17)4-6-18(23)24/h2-3,5,9-10,15,17H,4,6-8,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: BFYZIDVXWWVHMO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(pyrimidin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-pyrimidin-2-yloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4038388
• LogD (pH = 7.4): 1.4060433
• Log P: 1.4060714
• 摩尔折射率: 96.4779 cm^3
• 极化性: 36.08233 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4