2-(cyclopropylamino)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}acetamide

• ChemBase编号: 851029
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: C1(NC(=O)CNC2CC2)(CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(NC1(CC1)Cc1ccccc1C)CNC1CC1
• InChI: InChI=1S/C16H22N2O/c1-12-4-2-3-5-13(12)10-16(8-9-16)18-15(19)11-17-14-6-7-14/h2-5,14,17H,6-11H2,1H3,(H,18,19)
• InChIKey: UPRBQOLBPCHSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}acetamide
• IUPAC传统名: 2-(cyclopropylamino)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}acetamide
• 别名: N~2~-cyclopropyl-N~1~-[1-(2-methylbenzyl)cyclopropyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.650193
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7606656
• LogD (pH = 7.4): 0.8930894
• Log P: 2.0832918
• 摩尔折射率: 76.2177 cm^3
• 极化性: 29.9503 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 1.72
• LOG S: -2.55
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6