(2R)-2-amino-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 361887
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)[C@@H](c1ccccc1)N
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)[C@@H](c1ccccc1)N)C1CC1
• InChI: InChI=1S/C17H20N2OS/c1-12-7-10-15(21-12)11-19(14-8-9-14)17(20)16(18)13-5-3-2-4-6-13/h2-7,10,14,16H,8-9,11,18H2,1H3/t16-/m1/s1
• InChIKey: ZBUCOMDMXBPRCE-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylacetamide
• 别名: (2R)-2-amino-N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0080125
• LogD (pH = 7.4): 2.681525
• Log P: 3.1781433
• 摩尔折射率: 85.7469 cm^3
• 极化性: 33.38275 Å^3
• 极化表面积: 46.33 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: 1
• Log P: 2.75
• LOG S: -3.74
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5