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

• ChemBase编号: 556625
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H24N4OS/c1-26-18-4-2-3-15(9-18)11-23-12-16-5-6-17(23)14-24(13-16)20(25)19-10-21-7-8-22-19/h2-4,7-10,16-17H,5-6,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: OCMLPSPGAQXLKN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-(methylsulfanyl)phenyl]methyl}-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[3-(methylsulfanyl)phenyl]methyl}-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[3-(methylthio)benzyl]-3-(pyrazin-2-ylcarbonyl)-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): -0.17660902
• LogD (pH = 7.4): 1.5247838
• Log P: 1.9916397
• 摩尔折射率: 105.487 cm^3
• 极化性: 40.65211 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4