methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate

• ChemBase编号: 3131
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: COC(=O)[C@@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@@H]1CCCN(C1)C(=N)N
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@@H]1CCCN(C1)C(=N)N
• InChI: InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m0/s1
• InChIKey: MRNGXYMKYHNMLV-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate
• IUPAC传统名: methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate
• 别名: (R)-N-[2-[1-(Aminoiminomethyl)-3-Piperidinyl]-1-Oxoethyl]-4-(Phenylethynyl)-L-Phenylalanine Methylester

登记号

• PubChem SID: 160966575; 46508479
• PubChem CID: 10765798

理论计算性质

JChem

• Acid pKa: 12.403726
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6137627
• LogD (pH = 7.4): 0.61679536
• Log P: 2.6298862
• 摩尔折射率: 133.3302 cm^3
• 极化性: 48.828773 Å^3
• 极化表面积: 108.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.72
• 溶解度: 8.58e-03 g/l

详细说明

DrugBank - DB03453

Drug information: experimental