(4aS,8aR)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 715415
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)CC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C21H28N4OS/c1-2-20-22-12-16(13-23-20)14-24-9-8-19-17(15-24)5-6-21(26)25(19)10-7-18-4-3-11-27-18/h3-4,11-13,17,19H,2,5-10,14-15H2,1H3/t17-,19+/m0/s1
• InChIKey: JSHIRUPAJOGGID-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-[2-(2-thienyl)ethyl]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): 0.2076417
• LogD (pH = 7.4): 1.97493
• Log P: 2.6339707
• 摩尔折射率: 109.2466 cm^3
• 极化性: 41.921543 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6