(2R)-2-amino-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-phenylacetamide

• ChemBase编号: 845570
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)[C@@H](c1ccccc1)N
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)[C@@H](c1ccccc1)N)C1CC1
• InChI: InChI=1S/C19H22N2OS/c1-23-17-11-7-14(8-12-17)13-21(16-9-10-16)19(22)18(20)15-5-3-2-4-6-15/h2-8,11-12,16,18H,9-10,13,20H2,1H3/t18-/m1/s1
• InChIKey: JMABMJDAQUMRAZ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-phenylacetamide
• 别名: (2R)-2-amino-N-cyclopropyl-N-[4-(methylthio)benzyl]-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.077475
• LogD (pH = 7.4): 2.7509902
• Log P: 3.2476182
• 摩尔折射率: 96.5596 cm^3
• 极化性: 37.877903 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.14
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6