2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 575806
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H23FN4O2/c21-14-5-7-16-17(8-14)23-18(22-16)20(27)25-10-12-4-6-15(25)11-24(9-12)19(26)13-2-1-3-13/h5,7-8,12-13,15H,1-4,6,9-11H2,(H,22,23)/t12-,15+/m0/s1
• InChIKey: YXODJODYGUMKPH-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluoro-3H-1,3-benzodiazole
• 别名: 2-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-6-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.386731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9454942
• LogD (pH = 7.4): 1.9090419
• Log P: 1.9462082
• 摩尔折射率: 97.6768 cm^3
• 极化性: 38.290714 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2