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

• ChemBase编号: 344821
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-14-12-23(13-15(2)25-14)20(24)18-7-4-8-19(16(18)3)22-11-17-6-5-9-21-10-17/h4-10,14-15,22H,11-13H2,1-3H3/t14-,15+
• InChIKey: SZBFLKNBDRQBMQ-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3046236
• LogD (pH = 7.4): 2.37785
• Log P: 2.3788881
• 摩尔折射率: 100.5326 cm^3
• 极化性: 37.609806 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.31
• LOG S: -2.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4