1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 848700
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(C(=O)Cn2nccc2C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C20H25FN4O/c1-15-8-9-22-25(15)14-20(26)24-12-17-4-7-19(24)13-23(11-17)10-16-2-5-18(21)6-3-16/h2-3,5-6,8-9,17,19H,4,7,10-14H2,1H3/t17-,19+/m0/s1
• InChIKey: OYMYZSYKNWTJHB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4262049
• LogD (pH = 7.4): 1.3334613
• Log P: 2.0034409
• 摩尔折射率: 110.5118 cm^3
• 极化性: 37.84446 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4