(1R,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 710173
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: N1(c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H24N4S/c1-24-18-6-3-15(4-7-18)11-22-12-16-2-5-17(22)14-23(13-16)19-10-20-8-9-21-19/h3-4,6-10,16-17H,2,5,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: XJTWHCOIEUALGX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[4-(methylthio)benzyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72860146
• LogD (pH = 7.4): 2.46052
• Log P: 3.0102983
• 摩尔折射率: 101.7293 cm^3
• 极化性: 38.96235 Å^3

Provided by Chembridge

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.23