(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 526462
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cc(no3)Cl)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-2-8-21-14-7-9-20(11-12(14)3-5-17(21)23)16(22)6-4-13-10-15(18)19-24-13/h10,12,14H,2-9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: RJHHUFNXPJGIPF-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(3-chloroisoxazol-5-yl)propanoyl]-1-propyloctahydro-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): 1.0534282
• LogD (pH = 7.4): 1.0534289
• Log P: 1.0534289
• 摩尔折射率: 92.5568 cm^3
• 极化性: 35.098423 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5