(1S,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 723490
• 分子式: C22H31FN4
• 平均质量: 370.5067432
• 单一同位素质量: 370.25327523
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4/c1-2-3-4-22-24-11-20(25-22)15-27-14-18-7-10-21(27)16-26(13-18)12-17-5-8-19(23)9-6-17/h5-6,8-9,11,18,21H,2-4,7,10,12-16H2,1H3,(H,24,25)/t18-,21+/m0/s1
• InChIKey: MVEQCOQBWOZSAH-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22873868
• LogD (pH = 7.4): 2.9345715
• Log P: 3.8747633
• 摩尔折射率: 108.0034 cm^3
• 极化性: 41.83948 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.14
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7