(1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 818624
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-5-17-16(10-22-23-17)19(26)25-12-14-7-8-15(25)13-24(11-14)20(27)18-6-3-4-9-21-18/h3-4,6,9-10,14-15H,2,5,7-8,11-13H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: ZHNBLDOMMUTJHC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.443721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5181841
• LogD (pH = 7.4): 1.5183083
• Log P: 1.5183493
• 摩尔折射率: 102.7209 cm^3
• 极化性: 38.41397 Å^3
• 极化表面积: 82.19 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: 0.41
• LOG S: -2.23
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4