(1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 660862
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C22H25FN4O/c23-18-4-1-16(2-5-18)11-26-12-17-3-6-19(14-26)27(13-17)15-20-7-8-22(28-20)21-9-10-24-25-21/h1-2,4-5,7-10,17,19H,3,6,11-15H2,(H,24,25)/t17-,19+/m0/s1
• InChIKey: BTODPKLNVWCMEX-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17329852
• LogD (pH = 7.4): 1.9360478
• Log P: 3.5165308
• 摩尔折射率: 108.0212 cm^3
• 极化性: 42.37247 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.48
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5