(1R,4S)-2-{2-[2-(methylsulfanyl)phenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 779093
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: N1(C(=O)c2c(c3c(SC)cccc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccccc1c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H20N2OS/c1-23-17-7-3-2-5-15(17)18-16(6-4-10-20-18)19(22)21-12-13-8-9-14(21)11-13/h2-7,10,13-14H,8-9,11-12H2,1H3/t13-,14+/m0/s1
• InChIKey: WNPDHOSMATXOBS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-{2-[2-(methylsulfanyl)phenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-{2-[2-(methylsulfanyl)phenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-({2-[2-(methylthio)phenyl]pyridin-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5155246
• LogD (pH = 7.4): 3.5164204
• Log P: 3.5164318
• 摩尔折射率: 94.8482 cm^3
• 极化性: 37.725864 Å^3
• 极化表面积: 33.2 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: 2.41
• LOG S: -3.62
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3