(4aS,8aR)-6-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 445490
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(on3)CC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: CCc1onc(n1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C19H26N4O2S/c1-2-18-20-17(21-25-18)13-22-9-8-16-14(12-22)5-6-19(24)23(16)10-7-15-4-3-11-26-15/h3-4,11,14,16H,2,5-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: LDDCMZFKTMQSTE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-ethyl-1,2,4-oxadiazol-3-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): 1.669268
• LogD (pH = 7.4): 2.516451
• Log P: 2.5512702
• 摩尔折射率: 102.5254 cm^3
• 极化性: 38.85391 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6