(4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 329722
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nocc3)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C18H26N4O3/c23-17-2-1-14-12-21(18(24)15-6-10-25-20-15)9-5-16(14)22(17)11-13-3-7-19-8-4-13/h6,10,13-14,16,19H,1-5,7-9,11-12H2/t14-,16+/m0/s1
• InChIKey: ORQLBXPTOLKAQI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(isoxazol-3-ylcarbonyl)-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5700078
• LogD (pH = 7.4): -2.902347
• Log P: -0.3487418
• 摩尔折射率: 93.3366 cm^3
• 极化性: 35.539646 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.07
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3