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

• ChemBase编号: 846297
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3oncc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(c1ccno1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C18H21N3O3S/c22-17-4-3-13-12-20(18(23)16-5-8-19-24-16)9-7-15(13)21(17)10-6-14-2-1-11-25-14/h1-2,5,8,11,13,15H,3-4,6-7,9-10,12H2/t13-,15+/m0/s1
• InChIKey: QUBAOKJHTMXHGM-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0070654
• LogD (pH = 7.4): 1.0070658
• Log P: 1.0070658
• 摩尔折射率: 94.9796 cm^3
• 极化性: 35.64883 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4