(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 559139
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H26N4O2/c1-22-10-2-8-20-14-5-9-19(12-15-17-6-7-18-15)11-13(14)3-4-16(20)21/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: WJLGFXQTJFGBIS-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1470053
• LogD (pH = 7.4): -0.8013768
• Log P: -0.59241146
• 摩尔折射率: 85.1538 cm^3
• 极化性: 33.061195 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.92
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6