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

• ChemBase编号: 313606
• 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(Cc3nc[nH]c3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C16H26N4O2/c21-8-2-1-6-20-15-5-7-19(11-14-9-17-12-18-14)10-13(15)3-4-16(20)22/h9,12-13,15,21H,1-8,10-11H2,(H,17,18)/t13-,15+/m0/s1
• InChIKey: OGEFMIHLVMAODJ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7059448
• LogD (pH = 7.4): -1.1622043
• Log P: -0.70986986
• 摩尔折射率: 85.198 cm^3
• 极化性: 32.98905 Å^3
• 极化表面积: 72.46 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: 2
• Log P: -0.64
• LOG S: -2.2
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6