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

• ChemBase编号: 653725
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)SCCCC)C
• Canonical SMILES: CCCCSc1ncc(cn1)CN1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H26N4OS/c1-3-4-7-23-17-18-8-13(9-19-17)10-21-11-14-5-6-15(12-21)20(2)16(14)22/h8-9,14-15H,3-7,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: QBGQUFGJTDKXMW-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 95.4374 cm^3
• 极化性: 36.829712 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0877315
• LogD (pH = 7.4): 1.6611129
• Log P: 2.275926