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

• ChemBase编号: 831164
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(c3nccnc3C)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)c1nccnc1C
• InChI: InChI=1S/C20H26N4O2/c1-14-3-5-17(26-14)7-12-24-18-8-11-23(13-16(18)4-6-19(24)25)20-15(2)21-9-10-22-20/h3,5,9-10,16,18H,4,6-8,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: VVJIVGHSZSASLR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(3-methylpyrazin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(3-methylpyrazin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-(3-methylpyrazin-2-yl)octahydro-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): 0.94109344
• LogD (pH = 7.4): 0.9412763
• Log P: 0.94127864
• 摩尔折射率: 100.4588 cm^3
• 极化性: 37.84179 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: 2.58
• LOG S: -3.99
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4