(1R,5R)-6-(cyclobutylmethyl)-3-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 625458
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H27FN4O/c1-14-4-2-7-18-23-19(20(22)26(14)18)21(27)25-12-16-8-9-17(13-25)24(11-16)10-15-5-3-6-15/h2,4,7,15-17H,3,5-6,8-13H2,1H3/t16-,17-/m1/s1
• InChIKey: OWOXMHISMQFALO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3-fluoro-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8946173
• LogD (pH = 7.4): 0.6888957
• Log P: 2.3167713
• 摩尔折射率: 104.1713 cm^3
• 极化性: 39.002766 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3