N-benzyl-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-methyl-6-phenylpyridin-2-amine

• ChemBase编号: 475753
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(c(nc(cc1)c1ccccc1)N(Cc1ccccc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc(nc1N(Cc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-19-16-29(17-20(2)31-19)26(30)23-14-15-24(22-12-8-5-9-13-22)27-25(23)28(3)18-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3/t19-,20+
• InChIKey: JPBGEXDREHFYKM-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-methyl-6-phenylpyridin-2-amine
• IUPAC传统名: N-benzyl-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-methyl-6-phenylpyridin-2-amine
• 别名: N-benzyl-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-N-methyl-6-phenyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0801587
• LogD (pH = 7.4): 5.127625
• Log P: 5.1282654
• 摩尔折射率: 124.8039 cm^3
• 极化性: 48.6787 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.67
• LOG S: -5.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5