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

• ChemBase编号: 584587
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCC(F)(F)F)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)6-3-15(25)23-7-5-14-12(10-23)1-2-16(26)24(14)8-4-13-9-21-11-22-13/h9,11-12,14H,1-8,10H2,(H,21,22)/t12-,14+/m0/s1
• InChIKey: UATQSVWLHOADAW-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5869365
• LogD (pH = 7.4): 0.15007746
• Log P: 0.20208289
• 摩尔折射率: 88.3775 cm^3
• 极化性: 33.29203 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.62
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6