(1S,5R)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 576886
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)17-9-18(23-22-17)20(27)25-11-14-6-7-15(25)12-24(10-14)19(26)16-5-3-4-8-21-16/h3-5,8-9,13-15H,6-7,10-12H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: HDXVBNORUJSHML-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.717482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5366266
• LogD (pH = 7.4): 1.534732
• Log P: 1.5367681
• 摩尔折射率: 102.5719 cm^3
• 极化性: 38.415066 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.85
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3