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

• ChemBase编号: 534992
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3sccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H22N4O3S/c24-17-4-3-13-11-22(19(26)15-10-20-12-21-18(15)25)7-6-16(13)23(17)8-5-14-2-1-9-27-14/h1-2,9-10,12-13,16H,3-8,11H2,(H,20,21,25)/t13-,16+/m0/s1
• InChIKey: QEYSVDBWDBIGTQ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-oxo-3H-pyrimidine-5-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.153498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12106041
• LogD (pH = 7.4): 0.114429414
• Log P: 0.12115094
• 摩尔折射率: 101.2794 cm^3
• 极化性: 38.603634 Å^3
• 极化表面积: 82.08 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: -0.31
• LOG S: -3.06
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4