2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 417121
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(CC(=O)N(Cc2cc(SC)ccc2)C)[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1C[C@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C17H24N2OS/c1-18(10-13-4-3-5-16(9-13)21-2)17(20)12-19-11-14-6-7-15(19)8-14/h3-5,9,14-15H,6-8,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: INGXOEMLPZAOLN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-methyl-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.22076486
• LogD (pH = 7.4): 1.552601
• Log P: 2.4628258
• 摩尔折射率: 89.612 cm^3
• 极化性: 34.907818 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5