(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 735251
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)cc(n[nH]1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C21H27FN4O/c1-14(2)19-9-20(24-23-19)21(27)26-12-16-5-8-18(26)13-25(11-16)10-15-3-6-17(22)7-4-15/h3-4,6-7,9,14,16,18H,5,8,10-13H2,1-2H3,(H,23,24)/t16-,18+/m0/s1
• InChIKey: FFFQSIPLQLANGX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.722974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85914004
• LogD (pH = 7.4): 2.59226
• Log P: 3.0527802
• 摩尔折射率: 104.9881 cm^3
• 极化性: 39.474857 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.92
• LOG S: -3.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4