(4aS,8aR)-1-butyl-6-[2-(pyrazin-2-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 637251
• 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)Cc3nccnc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cnccn1
• InChI: InChI=1S/C18H26N4O2/c1-2-3-9-22-16-6-10-21(13-14(16)4-5-17(22)23)18(24)11-15-12-19-7-8-20-15/h7-8,12,14,16H,2-6,9-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: METRSROXAQTHGJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[2-(pyrazin-2-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[2-(pyrazin-2-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-(pyrazin-2-ylacetyl)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): 0.051069483
• LogD (pH = 7.4): 0.051073365
• Log P: 0.051073413
• 摩尔折射率: 90.5314 cm^3
• 极化性: 35.28877 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: 0.63
• LOG S: -2.15
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5