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

• ChemBase编号: 747155
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1([C@H]2[C@H](CN(c3cc(ncn3)N)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)c1ncnc(c1)N
• InChI: InChI=1S/C19H25N5O2/c1-13-2-4-15(26-13)6-9-24-16-7-8-23(11-14(16)3-5-19(24)25)18-10-17(20)21-12-22-18/h2,4,10,12,14,16H,3,5-9,11H2,1H3,(H2,20,21,22)/t14-,16+/m0/s1
• InChIKey: JQNKBSMNLWNWPJ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45030776
• LogD (pH = 7.4): 0.87087446
• Log P: 1.0872746
• 摩尔折射率: 101.8593 cm^3
• 极化性: 37.22521 Å^3
• 极化表面积: 88.49 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: 1.94
• LOG S: -3.45
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4