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

• ChemBase编号: 714632
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3cnc(nc3)SC)C[C@H](C1)CC2
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N4OS/c1-24-18-19-7-14(8-20-18)11-21-9-13-5-6-16(21)12-22(10-13)17(23)15-3-2-4-15/h7-8,13,15-16H,2-6,9-12H2,1H3/t13-,16-/m1/s1
• InChIKey: JEHGMCNENFZFHH-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-{[2-(methylthio)-5-pyrimidinyl]methyl}-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): 0.7772091
• LogD (pH = 7.4): 2.0532622
• Log P: 2.1666002
• 摩尔折射率: 98.1128 cm^3
• 极化性: 37.942867 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4