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

• ChemBase编号: 668916
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H23N5O2/c26-19(16-3-1-2-8-21-16)24-10-13-4-7-15(12-24)25(11-13)20(27)18-9-17(22-23-18)14-5-6-14/h1-3,8-9,13-15H,4-7,10-12H2,(H,22,23)/t13-,15+/m0/s1
• InChIKey: FMEBEQWEHSQCKF-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0729098
• LogD (pH = 7.4): 1.0708344
• Log P: 1.0730422
• 摩尔折射率: 100.7697 cm^3
• 极化性: 37.695576 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: -0.69
• LOG S: -2.58
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3