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

• ChemBase编号: 659318
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)c2c(SC)cccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O2S/c1-25-18-8-3-2-7-17(18)20(24)22-12-14-9-10-16(22)13-21(11-14)19(23)15-5-4-6-15/h2-3,7-8,14-16H,4-6,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: UTJPETXNBNGNFQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[2-(methylthio)benzoyl]-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): 2.7679188
• LogD (pH = 7.4): 2.7679203
• Log P: 2.7679203
• 摩尔折射率: 101.8316 cm^3
• 极化性: 39.170242 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3