(1R,5R)-6-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 495670
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-7-8-24-17(9-13)21-14(2)18(24)19(26)25-11-15-5-6-16(25)12-23(10-15)20(27)22(3)4/h7-9,15-16H,5-6,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: FYEAAGIXEOGTOK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30985925
• LogD (pH = 7.4): 0.37927538
• Log P: 0.3802412
• 摩尔折射率: 104.9312 cm^3
• 极化性: 38.980896 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.38
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 1