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

• ChemBase编号: 389490
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C23H25N5O/c29-23(19-7-5-18(6-8-19)22-10-12-25-26-22)28-14-17-4-9-21(28)16-27(13-17)15-20-3-1-2-11-24-20/h1-3,5-8,10-12,17,21H,4,9,13-16H2,(H,25,26)/t17-,21+/m0/s1
• InChIKey: WXKLKVZZPXXDKB-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9222674
• LogD (pH = 7.4): 2.4054656
• Log P: 2.6139762
• 摩尔折射率: 113.1864 cm^3
• 极化性: 44.428432 Å^3
• 极化表面积: 65.12 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: 1.03
• LOG S: -1.6
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4