(1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 378537
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2ccc(SC)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N3OS/c1-26-20-8-5-18(6-9-20)21(25)24-14-17-4-7-19(24)15-23(13-17)12-16-3-2-10-22-11-16/h2-3,5-6,8-11,17,19H,4,7,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: AZXXBEZFQDNRNH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(methylthio)benzoyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57516897
• LogD (pH = 7.4): 2.2990663
• Log P: 2.8234618
• 摩尔折射率: 108.0159 cm^3
• 极化性: 41.543804 Å^3
• 极化表面积: 36.44 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: 1.98
• LOG S: -2.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4