(1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 539853
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C18H20N6OS/c25-17(16-10-23-5-1-4-19-18(23)21-16)24-7-13-2-3-15(24)9-22(6-13)8-14-11-26-12-20-14/h1,4-5,10-13,15H,2-3,6-9H2/t13-,15+/m0/s1
• InChIKey: FIQJXKODDXQBAZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-(1,3-thiazol-4-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): -0.60565203
• LogD (pH = 7.4): 0.32870418
• Log P: 0.37308118
• 摩尔折射率: 100.4597 cm^3
• 极化性: 37.45926 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: -0.55
• LOG S: -2.73
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3