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

• ChemBase编号: 744080
• 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)Cc1ccncc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C23H27N5/c1-2-4-20(5-3-1)23-21(12-25-26-23)16-28-15-19-6-7-22(28)17-27(14-19)13-18-8-10-24-11-9-18/h1-5,8-12,19,22H,6-7,13-17H2,(H,25,26)/t19-,22+/m0/s1
• InChIKey: GNTBITSSYFEIBE-SIKLNZKXSA-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-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

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

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.12633331
• LogD (pH = 7.4): 2.1670506
• Log P: 3.1759086
• 摩尔折射率: 113.3795 cm^3
• 极化性: 45.01881 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
• Acid pKa: 14.475341
• 质子受体: 4