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

• ChemBase编号: 390565
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c1-26-20-19(8-5-11-22-20)21(25)24-14-17-9-10-18(15-24)23(13-17)12-16-6-3-2-4-7-16/h2-8,11,17-18H,9-10,12-15H2,1H3/t17-,18-/m1/s1
• InChIKey: YBZUGAVNDSCYOG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-{[2-(methylthio)pyridin-3-yl]carbonyl}-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): 0.73269296
• LogD (pH = 7.4): 2.50617
• Log P: 3.4179194
• 摩尔折射率: 108.3294 cm^3
• 极化性: 41.568306 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: 2.65
• LOG S: -4.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4