(1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 676308
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C19H23FN4O3/c1-12-4-3-7-24-16(20)15(21-17(12)24)19(26)22-10-13-5-6-14(11-22)23(18(13)25)8-9-27-2/h3-4,7,13-14H,5-6,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: GLRYUQAPMMDATC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69884133
• LogD (pH = 7.4): 0.6989722
• Log P: 0.6989739
• 摩尔折射率: 98.2365 cm^3
• 极化性: 36.523796 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4