(1R,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 538339
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3sc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C17H22N4S/c1-13-2-5-16(22-13)12-20-9-14-3-4-15(20)11-21(10-14)17-8-18-6-7-19-17/h2,5-8,14-15H,3-4,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: MRABTFDFGNKWTH-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2316598
• LogD (pH = 7.4): 1.3864694
• Log P: 2.9408233
• 摩尔折射率: 90.9166 cm^3
• 极化性: 34.47984 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.74
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3