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

• ChemBase编号: 573490
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n2c(nc1C)cc(cc2)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)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C20H26N4O3/c1-13-6-7-24-17(10-13)21-14(2)18(24)20(26)22-11-15-4-5-16(12-22)23(19(15)25)8-9-27-3/h6-7,10,15-16H,4-5,8-9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: CKVFUEGHVRIDIR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,7-dimethylimidazo[1,2-a]pyridin-3-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): 0.26235098
• LogD (pH = 7.4): 0.33205855
• Log P: 0.33302876
• 摩尔折射率: 102.9066 cm^3
• 极化性: 38.549053 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: 0.9
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4