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

• ChemBase编号: 492877
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c([nH]nc1C)C1CC1
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C20H24N6O2/c1-12-17(18(24-23-12)14-3-4-14)20(28)26-10-13-2-5-15(26)11-25(9-13)19(27)16-8-21-6-7-22-16/h6-8,13-15H,2-5,9-11H2,1H3,(H,23,24)/t13-,15+/m0/s1
• InChIKey: LSZIFCSBBWGHAL-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.832327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.221595
• LogD (pH = 7.4): -0.22111891
• Log P: -0.22109698
• 摩尔折射率: 103.6792 cm^3
• 极化性: 38.5901 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.04
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3