(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 698247
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3)SC)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CSc1nccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C17H24N4OS/c1-12(2)7-9-21-14-5-4-13(16(21)22)10-20(11-14)15-6-8-18-17(19-15)23-3/h6-8,13-14H,4-5,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: FDXZTGSFSOUPTQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[2-(methylthio)-4-pyrimidinyl]-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): 2.8767238
• LogD (pH = 7.4): 3.1725197
• Log P: 3.178156
• 摩尔折射率: 96.8322 cm^3
• 极化性: 36.20135 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4