(2R)-2-amino-N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-phenylacetamide

• ChemBase编号: 520882
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: C(=O)(N(Cc1c(nccc1)Cl)C)[C@@H](c1ccccc1)N
• Canonical SMILES: CN(C(=O)[C@@H](c1ccccc1)N)Cc1cccnc1Cl
• InChI: InChI=1S/C15H16ClN3O/c1-19(10-12-8-5-9-18-14(12)16)15(20)13(17)11-6-3-2-4-7-11/h2-9,13H,10,17H2,1H3/t13-/m1/s1
• InChIKey: ILQKWOGZLZRFOX-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-phenylacetamide
• 别名: (2R)-2-amino-N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41032156
• LogD (pH = 7.4): 1.2633189
• Log P: 1.7603859
• 摩尔折射率: 80.2987 cm^3
• 极化性: 31.048044 Å^3
• 极化表面积: 59.22 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: 1.43
• LOG S: -2.54
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4