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

• ChemBase编号: 456329
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C21H23N5O/c27-20(19-15-25-10-4-9-22-21(25)23-19)26-13-17-7-8-18(26)14-24(12-17)11-16-5-2-1-3-6-16/h1-6,9-10,15,17-18H,7-8,11-14H2/t17-,18+/m0/s1
• InChIKey: WJXBVSYRLUVISI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-benzyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0945157
• LogD (pH = 7.4): 0.6766334
• Log P: 1.6328166
• 摩尔折射率: 105.7735 cm^3
• 极化性: 39.641228 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3