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

• ChemBase编号: 315994
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c1(c(nn(c1)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCn1cc(c(n1)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4/c1-3-26-14-19(16(2)23-26)13-25-12-18-6-9-21(25)15-24(11-18)10-17-4-7-20(22)8-5-17/h4-5,7-8,14,18,21H,3,6,9-13,15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: YARNMDVUCGMUET-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3-methyl-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): 0.1204747
• LogD (pH = 7.4): 2.1562564
• Log P: 3.1150615
• 摩尔折射率: 115.5447 cm^3
• 极化性: 39.90635 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: 2.56
• LOG S: -2.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5