(1R,5R)-3-cyclobutanecarbonyl-6-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 763598
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N2OS/c1-24-19-9-6-15(7-10-19)11-21-12-16-5-8-18(21)14-22(13-16)20(23)17-3-2-4-17/h6-7,9-10,16-18H,2-5,8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: BZNLUVKRRQWYCU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[4-(methylthio)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0412462
• LogD (pH = 7.4): 2.7912366
• Log P: 3.4113247
• 摩尔折射率: 101.5025 cm^3
• 极化性: 39.7069 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4