(1S,5R)-3-cyclobutanecarbonyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 587979
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(C(=O)c2cnc(nc2)SC)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N4O2S/c1-25-18-19-7-14(8-20-18)17(24)22-10-12-5-6-15(22)11-21(9-12)16(23)13-3-2-4-13/h7-8,12-13,15H,2-6,9-11H2,1H3/t12-,15+/m0/s1
• InChIKey: VPTXPUCTAQTRFR-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-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): 1.5231918
• LogD (pH = 7.4): 1.523196
• Log P: 1.523196
• 摩尔折射率: 98.4419 cm^3
• 极化性: 37.446198 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.51
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3