ethyl 1-[(4-methylbenzenesulfonyl)oxy]-2-{[(1R)-1-phenylethyl]amino}cyclohexane-1-carboxylate

• ChemBase编号: 797410
• 分子式: C24H31NO5S
• 平均质量: 445.57164
• 单一同位素质量: 445.1922941
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OC1(C(CCCC1)N[C@H](C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCCCC1N[C@@H](c1ccccc1)C)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H31NO5S/c1-4-29-23(26)24(30-31(27,28)21-15-13-18(2)14-16-21)17-9-8-12-22(24)25-19(3)20-10-6-5-7-11-20/h5-7,10-11,13-16,19,22,25H,4,8-9,12,17H2,1-3H3/t19-,22?,24?/m1/s1
• InChIKey: YXKAIUJFCOFMEK-BJRAERQBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methylbenzenesulfonyl)oxy]-2-{[(1R)-1-phenylethyl]amino}cyclohexane-1-carboxylate
• IUPAC传统名: ethyl 1-[(4-methylbenzenesulfonyl)oxy]-2-{[(1R)-1-phenylethyl]amino}cyclohexane-1-carboxylate
• 别名: (1S,2R)-Ethyl 2-(((R)-1-phenylethyl)aMino)cyclohexanecarboxylate 4-Methylbenzenesulfonate

登记号

• CAS号: 1105703-25-0

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9524689
• LogD (pH = 7.4): 4.686851
• Log P: 5.445481
• 摩尔折射率: 119.6853 cm^3
• 极化性: 48.32892 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%