(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4-methylpyrimidin-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 735817
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1([C@H]2[C@H](CN(c3nc(ccn3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)c1nccc(n1)C
• InChI: InChI=1S/C18H24N6O/c1-13-4-7-20-18(22-13)23-8-6-16-14(11-23)2-3-17(25)24(16)9-5-15-10-19-12-21-15/h4,7,10,12,14,16H,2-3,5-6,8-9,11H2,1H3,(H,19,21)/t14-,16+/m0/s1
• InChIKey: ZLUZMWHFRBHMDT-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38934863
• LogD (pH = 7.4): 0.3654513
• Log P: 0.41768852
• 摩尔折射率: 95.7954 cm^3
• 极化性: 36.03232 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.91
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4