(1R,5R)-6-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 827523
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H24N6/c1-8-23-21(24-9-1)27-14-18-4-7-20(15-27)26(13-18)12-17-2-5-19(6-3-17)25-11-10-22-16-25/h1-3,5-6,8-11,16,18,20H,4,7,12-15H2/t18-,20-/m1/s1
• InChIKey: UFNGTYJONOZFLI-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[4-(imidazol-1-yl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[4-(1H-imidazol-1-yl)benzyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.072459914
• LogD (pH = 7.4): 2.1124105
• Log P: 2.7414086
• 摩尔折射率: 117.5294 cm^3
• 极化性: 41.168457 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.39
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4