{2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}urea

• ChemBase编号: 851916
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: N1([C@H]2[C@H](CN(C(=O)CNC(=O)N)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C17H24N4O3S/c18-17(24)19-10-16(23)20-7-6-14-12(11-20)3-4-15(22)21(14)8-5-13-2-1-9-25-13/h1-2,9,12,14H,3-8,10-11H2,(H3,18,19,24)/t12-,14+/m0/s1
• InChIKey: JVLLVQXBCQOQPG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethylurea
• 别名: N-{2-oxo-2-[(4aS*,8aR*)-2-oxo-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-6(2H)-yl]ethyl}urea

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.5704842
• LogD (pH = 7.4): -0.570484
• Log P: -0.570484
• 摩尔折射率: 94.4698 cm^3
• 极化性: 36.314 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.84974
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 0.39
• LOG S: -2.19
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3