(1R,5R)-6-benzyl-3-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 504476
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H25FN4O/c1-16-9-10-28-20(11-16)25-21(22(28)24)23(29)27-14-18-7-8-19(15-27)26(13-18)12-17-5-3-2-4-6-17/h2-6,9-11,18-19H,7-8,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: SVSYIHSKNHDMJC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3-fluoro-7-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): 0.5134984
• LogD (pH = 7.4): 2.2875133
• Log P: 3.1299584
• 摩尔折射率: 112.1324 cm^3
• 极化性: 41.940758 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: 2.51
• LOG S: -4.21
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3