1-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 739183
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: N1(C(=O)Cc2nc(n[nH]2)C)[C@H]2[C@@H](CN(CC2)Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CC[C@@H]2[C@@H](C1)CCCN2C(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C20H26FN5O/c1-14-22-19(24-23-14)11-20(27)26-9-2-3-16-13-25(10-8-18(16)26)12-15-4-6-17(21)7-5-15/h4-7,16,18H,2-3,8-13H2,1H3,(H,22,23,24)/t16-,18-/m1/s1
• InChIKey: CAPIQZZGKGXTOY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-octahydro-1,6-naphthyridin-1-yl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanone
• 别名: (4aR*,8aR*)-6-(4-fluorobenzyl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 8.980636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60967606
• LogD (pH = 7.4): 1.164411
• Log P: 1.7510196
• 摩尔折射率: 103.5102 cm^3
• 极化性: 38.817406 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4