(4aS,8aR)-6-(5-methyl-1,2-oxazole-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 716157
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)noc(c1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C16H23N3O3/c1-3-7-19-14-6-8-18(10-12(14)4-5-15(19)20)16(21)13-9-11(2)22-17-13/h9,12,14H,3-8,10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: BDDAZFULAXKBII-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-methyl-1,2-oxazole-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-methyl-1,2-oxazole-3-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-methylisoxazol-3-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.67

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6257905
• LogD (pH = 7.4): 0.62579095
• Log P: 0.62579095
• 摩尔折射率: 82.7845 cm^3
• 极化性: 30.98845 Å^3
• 极化表面积: 66.65 Å^2