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

• ChemBase编号: 424621
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H27N5/c1-2-6-19(7-3-1)23-20(12-25-26-23)15-28-14-18-9-10-22(28)17-27(13-18)16-21-8-4-5-11-24-21/h1-8,11-12,18,22H,9-10,13-17H2,(H,25,26)/t18-,22+/m0/s1
• InChIKey: MMICPFMJGMRBSN-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.475341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55378324
• LogD (pH = 7.4): 2.5159285
• Log P: 3.2573805
• 摩尔折射率: 112.8573 cm^3
• 极化性: 45.019955 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.39
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5