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

• ChemBase编号: 322720
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-16-19(14-26(23-16)8-9-27)13-25-12-18-4-7-21(25)15-24(11-18)10-17-2-5-20(22)6-3-17/h2-3,5-6,14,18,21,27H,4,7-13,15H2,1H3/t18-,21+/m0/s1
• InChIKey: RWPCHCJLZVLKLB-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92617816
• LogD (pH = 7.4): 1.1094905
• Log P: 2.0681515
• 摩尔折射率: 117.0884 cm^3
• 极化性: 40.52955 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.1
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6