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

• ChemBase编号: 484238
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: N1([C@H]2[C@H](CN(Cc3sc(cc3)Cl)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C18H23ClN4OS/c19-17-3-2-15(25-17)11-22-7-6-16-13(10-22)1-4-18(24)23(16)8-5-14-9-20-12-21-14/h2-3,9,12-13,16H,1,4-8,10-11H2,(H,20,21)/t13-,16+/m0/s1
• InChIKey: BCFNYRDLNNSFAN-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.202408
• LogD (pH = 7.4): 1.2980043
• Log P: 2.0473177
• 摩尔折射率: 99.5623 cm^3
• 极化性: 38.876354 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5