(1R,5R)-3-(pyrazine-2-carbonyl)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 550464
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3oc(c4n[nH]cc4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H22N6O2/c27-20(18-9-21-7-8-22-18)26-11-14-1-2-15(12-26)25(10-14)13-16-3-4-19(28-16)17-5-6-23-24-17/h3-9,14-15H,1-2,10-13H2,(H,23,24)/t14-,15-/m1/s1
• InChIKey: CRQUOFDYNNRFKF-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5462546
• LogD (pH = 7.4): 0.1720146
• Log P: 0.68093
• 摩尔折射率: 103.4481 cm^3
• 极化性: 40.408974 Å^3
• 极化表面积: 91.15 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.28
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4