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

• ChemBase编号: 345807
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nccnc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnccn1
• InChI: InChI=1S/C18H26N4O2/c1-2-10-22-16-7-11-21(13-14(16)3-5-18(22)24)17(23)6-4-15-12-19-8-9-20-15/h8-9,12,14,16H,2-7,10-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: SOKVAKDYNDAGST-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-[3-(pyrazin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-[3-(pyrazin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-(3-pyrazin-2-ylpropanoyl)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): -0.46086606
• LogD (pH = 7.4): -0.46086103
• Log P: -0.46086094
• 摩尔折射率: 90.4796 cm^3
• 极化性: 35.289597 Å^3
• 极化表面积: 66.4 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: 0.61
• LOG S: -2.13
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5