2-[2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 178577
• 分子式: C33H46N2O5S
• 平均质量: 582.79374
• 单一同位素质量: 582.31274358
• SMILES: C1CCCC(C1)NC1CCCCC1.c1ccccc1CC(C(=O)NCC(=O)O)CSCC(=O)c1cccc(c1)OC
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.COc1cccc(c1)C(=O)CSCC(C(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H23NO5S.C12H23N/c1-27-18-9-5-8-16(11-18)19(23)14-28-13-17(21(26)22-12-20(24)25)10-15-6-3-2-4-7-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-9,11,17H,10,12-14H2,1H3,(H,22,26)(H,24,25);11-13H,1-10H2
• InChIKey: YIYABMWZLQZIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: [2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetic acid; dicha
• 别名: N-[2-[[[2-(3-Methoxyphenyl)-2-oxoethyl]thio]methyl]-1-oxo-3-phenylpropyl]glycine Dicyclohexylamine; Thiorphan Methoxyacetophenone Derivative Dicyclohexylamine Salt (85%)

登记号

• PubChem SID: 164234487
• PubChem CID: 71752537

理论计算性质

• Acid pKa: 3.7643094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87741476
• LogD (pH = 7.4): -0.6643205
• Log P: 2.6140904
• 摩尔折射率: 108.3114 cm^3
• 极化性: 42.024296 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Yellow Solid
• 熔点: 97-104°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T369520

Thiorphan (T369500) derivative.