(4aS,8aR)-6-(1-benzofuran-5-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 642479
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3c(occ3)cc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H26N4O2/c27-22-4-2-18-14-25(13-16-1-3-21-17(11-16)7-10-28-21)8-6-20(18)26(22)9-5-19-12-23-15-24-19/h1,3,7,10-12,15,18,20H,2,4-6,8-9,13-14H2,(H,23,24)/t18-,20+/m0/s1
• InChIKey: LHWJEVKYGQBARA-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3263984
• LogD (pH = 7.4): 0.09974147
• Log P: 1.523519
• 摩尔折射率: 107.5488 cm^3
• 极化性: 42.645817 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 2.11
• LOG S: -3.76
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5