(2S)-2-[3-(cycloheptylcarbamoyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 627778
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: [C@H](C(=O)O)(NC(=O)CCC(=O)NC1CCCCCC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C20H28N2O5/c23-16-9-7-14(8-10-16)13-17(20(26)27)22-19(25)12-11-18(24)21-15-5-3-1-2-4-6-15/h7-10,15,17,23H,1-6,11-13H2,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1
• InChIKey: XLXHBHJERDAABL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(cycloheptylcarbamoyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[3-(cycloheptylcarbamoyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid
• 别名: (2S)-2-{[4-(cycloheptylamino)-4-oxobutanoyl]amino}-3-(4-hydroxyphenyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5254893
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.11112691
• LogD (pH = 7.4): -1.2926654
• Log P: 2.0783317
• 摩尔折射率: 99.7684 cm^3
• 极化性: 38.958508 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.6
• LOG S: -3.58
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 8