(4aR,8aS)-6-(2-fluorobenzoyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 339382
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)c4c(F)cccc4)CC3)CCC2)n(ncc1)C
• Canonical SMILES: Fc1ccccc1C(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccnn1C
• InChI: InChI=1S/C20H23FN4O2/c1-23-18(8-10-22-23)20(27)25-11-4-5-14-13-24(12-9-17(14)25)19(26)15-6-2-3-7-16(15)21/h2-3,6-8,10,14,17H,4-5,9,11-13H2,1H3/t14-,17+/m1/s1
• InChIKey: VYLVBLMUZBIPAP-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2-fluorobenzoyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(2-fluorobenzoyl)-1-(2-methylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(2-fluorobenzoyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3200207
• LogD (pH = 7.4): 1.3200355
• Log P: 1.3200356
• 摩尔折射率: 111.6057 cm^3
• 极化性: 37.160427 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -4.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2