(2R)-2-amino-2-cyclohexyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 693605
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)[C@@H](C1CCCCC1)N
• Canonical SMILES: C=CCN(C(=O)[C@@H](C1CCCCC1)N)Cc1ccccc1C
• InChI: InChI=1S/C19H28N2O/c1-3-13-21(14-17-12-8-7-9-15(17)2)19(22)18(20)16-10-5-4-6-11-16/h3,7-9,12,16,18H,1,4-6,10-11,13-14,20H2,2H3/t18-/m1/s1
• InChIKey: PVKPWUVNBJFRTQ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-2-cyclohexyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: (2R)-2-amino-2-cyclohexyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: (2R)-N-allyl-2-amino-2-cyclohexyl-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0778189
• LogD (pH = 7.4): 2.6691947
• Log P: 3.788318
• 摩尔折射率: 91.9258 cm^3
• 极化性: 35.98326 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: 4.18
• LOG S: -4.96
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6