(4aS,8aR)-1-(3-methoxypropyl)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 451177
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H28N4O2/c1-13-15(19-12-18-13)11-20-8-6-16-14(10-20)4-5-17(22)21(16)7-3-9-23-2/h12,14,16H,3-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1
• InChIKey: HZUQDWHSTIJFCV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(4-methyl-1H-imidazol-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.4824682
• Log P: -0.6142066
• 摩尔折射率: 90.2958 cm^3
• 极化性: 34.823578 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.055677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3638365

Provided by Chembridge

• Log P: 0.16
• LOG S: -2.98
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1