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

• ChemBase编号: 536114
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cn(nc1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-17-8-11-22(28-17)23-19(15-27(24-23)20-6-4-3-5-7-20)14-26-13-18-9-10-21(26)16-25(2)12-18/h3-8,11,15,18,21H,9-10,12-14,16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: KITSUKFMJCBKJH-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-{[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-{[3-(5-methyl-2-furyl)-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): 0.027621934
• LogD (pH = 7.4): 1.5160793
• Log P: 3.7105505
• 摩尔折射率: 113.1387 cm^3
• 极化性: 45.230698 Å^3
• 极化表面积: 37.44 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: 3.66
• LOG S: -4.06
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 4