(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 522113
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3ncnc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H27N5O3/c1-25-10-2-7-22-15-5-8-20(11-14(15)3-4-17(22)24)16(23)6-9-21-13-18-12-19-21/h12-15H,2-11H2,1H3/t14-,15+/m0/s1
• InChIKey: YQEWIXXKCNRKNB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3920022
• LogD (pH = 7.4): -1.3917618
• Log P: -1.3917587
• 摩尔折射率: 104.8064 cm^3
• 极化性: 35.599186 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.44
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7