(1S,5R)-3-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 629786
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(nc1)SCc1ccccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-23-18-8-7-17(19(23)25)12-24(13-18)11-16-9-21-20(22-10-16)26-14-15-5-3-2-4-6-15/h2-6,9-10,17-18H,7-8,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: OSXQXIZPDGYURH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(benzylthio)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31335413
• LogD (pH = 7.4): 2.0621057
• Log P: 2.6765003
• 摩尔折射率: 106.1764 cm^3
• 极化性: 40.898697 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5