(1R,5R)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 608695
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(n2c(nc1C)scc2)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc2n(c1CN1C[C@H]3CC[C@@H]1CN(C3)c1cnccn1)ccs2
• InChI: InChI=1S/C18H22N6S/c1-13-16(24-6-7-25-18(24)21-13)12-22-9-14-2-3-15(22)11-23(10-14)17-8-19-4-5-20-17/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: POWCZEYGSKTYDC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5807615
• LogD (pH = 7.4): 0.98801297
• Log P: 1.2534574
• 摩尔折射率: 110.8938 cm^3
• 极化性: 37.485447 Å^3
• 极化表面积: 49.56 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: 3.03
• LOG S: -3.36
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3