(4S)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid

• ChemBase编号: 3147
• 分子式: C25H33NO3
• 平均质量: 395.53442
• 单一同位素质量: 395.24604392
• SMILES: OC(=O)CC[C@H](CCc1ccccc1)NC(=O)CCCCCCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](CCc1ccccc1)CCC(=O)O)CCCCCCc1ccccc1
• InChI: InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m0/s1
• InChIKey: SMNHQYPORNSAQH-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid
• IUPAC传统名: (4S)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid
• 别名: 6-Phenyl-4(R)-(7-Phenyl-Heptanoylamino)-Hexanoic Acid

登记号

• PubChem SID: 160966591; 46508085
• PubChem CID: 46936690

理论计算性质

JChem

• Acid pKa: 4.5952616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.816987
• LogD (pH = 7.4): 3.0412455
• Log P: 5.771698
• 摩尔折射率: 116.2673 cm^3
• 极化性: 45.513317 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.17
• LOG S: -6.29
• 溶解度: 2.01e-04 g/l

详细说明

DrugBank - DB03471

Drug information: experimental