2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase编号: 827378
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)c2c(NCc3c(ccs3)C)cccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-13-8-9-24-18(13)10-20-17-7-5-4-6-16(17)19(22)21-11-14(2)23-15(3)12-21/h4-9,14-15,20H,10-12H2,1-3H3/t14-,15+
• InChIKey: MCDAPTRKNLSZER-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: (2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}phenyl)[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• Acid pKa: 16.636656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.159384
• LogD (pH = 7.4): 4.159441
• Log P: 4.159442
• 摩尔折射率: 99.5794 cm^3
• 极化性: 37.15879 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4