(2S)-2-amino-N-cyclopentyl-3-methoxy-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 529396
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C(=O)(N(C1CCCC1)CC#Cc1ccccc1)[C@@H](N)COC
• Canonical SMILES: COC[C@@H](C(=O)N(C1CCCC1)CC#Cc1ccccc1)N
• InChI: InChI=1S/C18H24N2O2/c1-22-14-17(19)18(21)20(16-11-5-6-12-16)13-7-10-15-8-3-2-4-9-15/h2-4,8-9,16-17H,5-6,11-14,19H2,1H3/t17-/m0/s1
• InChIKey: CNCZQPUWFOSCGQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-cyclopentyl-3-methoxy-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-cyclopentyl-3-methoxy-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: (2S)-2-amino-N-cyclopentyl-3-methoxy-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 18.060495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03954055
• LogD (pH = 7.4): 1.7133142
• Log P: 2.2109337
• 摩尔折射率: 85.0655 cm^3
• 极化性: 34.01943 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.1
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7