(4aS,8aR)-1-propyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 402022
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3ncnc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H27N5O2/c1-2-8-22-15-7-10-20(11-14(15)5-6-17(22)24)16(23)4-3-9-21-13-18-12-19-21/h12-15H,2-11H2,1H3/t14-,15+/m0/s1
• InChIKey: OMXQNQYQZAGMMK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]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): -0.23699717
• LogD (pH = 7.4): -0.23675445
• Log P: -0.23675135
• 摩尔折射率: 102.9251 cm^3
• 极化性: 34.873188 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6