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

• ChemBase编号: 718104
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1([C@H]2[C@H](CN(c3cc(ncn3)OC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: COc1ncnc(c1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C19H24N4O2S/c1-25-18-11-17(20-13-21-18)22-8-7-16-14(12-22)4-5-19(24)23(16)9-6-15-3-2-10-26-15/h2-3,10-11,13-14,16H,4-9,12H2,1H3/t14-,16+/m0/s1
• InChIKey: XTRQFDVJJXRKTI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(6-methoxypyrimidin-4-yl)-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.570377
• LogD (pH = 7.4): 2.6393483
• Log P: 2.640304
• 摩尔折射率: 102.9714 cm^3
• 极化性: 38.636032 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5