(1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 400692
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: N1(C(=O)c2c(nccc2)SC)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H21N5OS/c1-25-16-15(4-2-7-19-16)17(24)23-11-13-5-6-14(23)12-22(10-13)18-20-8-3-9-21-18/h2-4,7-9,13-14H,5-6,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: BKXTYRUHIHLUSL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.337413
• LogD (pH = 7.4): 2.3398113
• Log P: 2.339842
• 摩尔折射率: 100.8256 cm^3
• 极化性: 37.556953 Å^3
• 极化表面积: 62.22 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: 1.9
• LOG S: -3.41
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3