(1R,5R)-3-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 753042
• 分子式: C18H22ClFN4O2
• 平均质量: 380.8442832
• 单一同位素质量: 380.14153186
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2n(c1F)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClFN4O2/c1-26-7-6-22-8-12-2-4-14(22)11-23(9-12)18(25)16-17(20)24-10-13(19)3-5-15(24)21-16/h3,5,10,12,14H,2,4,6-9,11H2,1H3/t12-,14-/m1/s1
• InChIKey: REQORVQEPODXBS-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0095768
• LogD (pH = 7.4): 0.75361556
• Log P: 1.4491332
• 摩尔折射率: 98.3269 cm^3
• 极化性: 36.949596 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4