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

• ChemBase编号: 336234
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H27FN4O/c22-19-7-4-16(5-8-19)12-25-13-18-6-9-20(15-25)26(14-18)21(27)3-1-2-17-10-23-24-11-17/h4-5,7-8,10-11,18,20H,1-3,6,9,12-15H2,(H,23,24)/t18-,20+/m0/s1
• InChIKey: QLLOGCFSZZKNNE-AZUAARDMSA-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]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.318201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23393008
• LogD (pH = 7.4): 2.0011768
• Log P: 2.7291057
• 摩尔折射率: 104.5711 cm^3
• 极化性: 39.75956 Å^3
• 极化表面积: 52.23 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: 2.68
• LOG S: -4.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6