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

• ChemBase编号: 573466
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4/c1-2-25-14-18(9-22-25)13-24-12-17-5-8-20(24)15-23(11-17)10-16-3-6-19(21)7-4-16/h3-4,6-7,9,14,17,20H,2,5,8,10-13,15H2,1H3/t17-,20+/m0/s1
• InChIKey: DDUFAZDETXLXRI-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorobenzyl)-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): -0.030719815
• LogD (pH = 7.4): 2.0147102
• Log P: 2.9836915
• 摩尔折射率: 110.9532 cm^3
• 极化性: 38.144768 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.48
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5