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

• ChemBase编号: 583403
• 分子式: C24H27FN4
• 平均质量: 390.4963832
• 单一同位素质量: 390.2219751
• SMILES: n1(ncc(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H27FN4/c25-22-9-6-19(7-10-22)13-27-14-20-8-11-24(18-27)28(15-20)16-21-12-26-29(17-21)23-4-2-1-3-5-23/h1-7,9-10,12,17,20,24H,8,11,13-16,18H2/t20-,24+/m0/s1
• InChIKey: HDAIWIDEPQVENU-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 1.297771
• LogD (pH = 7.4): 3.3299403
• Log P: 4.284842
• 摩尔折射率: 115.6629 cm^3
• 极化性: 44.83048 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: 3.52
• LOG S: -4.04
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5