(1S,6R)-9-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 642482
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-21-12-19-6-7-20(13-24-21)26(19)14-17-15-27(18-4-2-1-3-5-18)25-22(17)16-8-10-23-11-9-16/h1-5,8-11,15,19-20H,6-7,12-14H2,(H,24,28)/t19-,20+/m1/s1
• InChIKey: PGWIRKBPJFSAMF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.259603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83407736
• LogD (pH = 7.4): 0.81632423
• Log P: 2.3014004
• 摩尔折射率: 107.985 cm^3
• 极化性: 43.501347 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4