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

• ChemBase编号: 488297
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)n2c(nc1C)nccc2
• Canonical SMILES: Cc1nc2n(c1C(=O)N1C[C@H]3CC[C@@H]1CN(C3)Cc1ccccn1)cccn2
• InChI: InChI=1S/C21H24N6O/c1-15-19(26-10-4-9-23-21(26)24-15)20(28)27-12-16-6-7-18(27)14-25(11-16)13-17-5-2-3-8-22-17/h2-5,8-10,16,18H,6-7,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: WULWRMVABYEIGW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-methyl-3-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-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): -1.3059188
• LogD (pH = 7.4): 0.02831242
• Log P: 0.16213693
• 摩尔折射率: 107.9354 cm^3
• 极化性: 40.51122 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: 0.48
• LOG S: -1.05
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3