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

• ChemBase编号: 398025
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2n(c1)c(ccc2)C)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(c1)c(C)ccc2
• InChI: InChI=1S/C19H24N4O3/c1-13-4-3-5-17-20-16(12-23(13)17)19(25)21-10-14-6-7-15(11-21)22(18(14)24)8-9-26-2/h3-5,12,14-15H,6-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: PVWCQPNPBQWWJF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-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): 0.34865808
• LogD (pH = 7.4): 0.35358456
• Log P: 0.35364774
• 摩尔折射率: 98.1741 cm^3
• 极化性: 36.789413 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: 0.16
• LOG S: -3.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4