(4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 669588
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: N1([C@H]2[C@H](CN(Cc3nc4c([nH]3)cccc4)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N6O/c28-21-6-5-15-12-26(13-20-24-17-3-1-2-4-18(17)25-20)9-8-19(15)27(21)10-7-16-11-22-14-23-16/h1-4,11,14-15,19H,5-10,12-13H2,(H,22,23)(H,24,25)/t15-,19+/m0/s1
• InChIKey: HAFMNLBXKOUNSX-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.021625
• LogD (pH = 7.4): 0.3355739
• Log P: 0.72382027
• 摩尔折射率: 106.9452 cm^3
• 极化性: 42.587204 Å^3
• 极化表面积: 80.91 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: 2
• Log P: 1.62
• LOG S: -3.34
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5