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

• ChemBase编号: 507345
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cnc(nc1)SC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H28N4OS/c1-26-20-7-4-16(5-8-20)11-24-12-17-3-6-19(15-24)25(13-17)14-18-9-22-21(27-2)23-10-18/h4-5,7-10,17,19H,3,6,11-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: GSGJQHMXTYUMPK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-{[2-(methylthio)pyrimidin-5-yl]methyl}-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): 0.30233815
• LogD (pH = 7.4): 2.3208487
• Log P: 3.2821429
• 摩尔折射率: 112.9172 cm^3
• 极化性: 43.738777 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.94
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6