(1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 539094
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C20H22N6O/c27-19(18-14-25-9-3-8-22-20(25)23-18)26-11-15-5-6-17(26)13-24(10-15)12-16-4-1-2-7-21-16/h1-4,7-9,14-15,17H,5-6,10-13H2/t15-,17+/m0/s1
• InChIKey: NQKJMDDRASBRRQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9158919
• LogD (pH = 7.4): 0.37745422
• Log P: 0.49661598
• 摩尔折射率: 103.0944 cm^3
• 极化性: 38.748116 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.63
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3