N,N-dimethyl-2-[(1S,5R)-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 713146
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2n(c1)cc(cc2)C)CC(=O)N(C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-4-7-18-21-16(11-24(18)8-14)10-23-9-15-5-6-17(12-23)25(20(15)27)13-19(26)22(2)3/h4,7-8,11,15,17H,5-6,9-10,12-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: QYODYPPLOACUGK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1555971
• LogD (pH = 7.4): 0.06285121
• Log P: 0.17190205
• 摩尔折射率: 104.243 cm^3
• 极化性: 39.63996 Å^3
• 极化表面积: 61.16 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: 0.51
• LOG S: -2.33
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 4