2-{[(tert-butoxy)carbonyl]amino}-5-phenylcyclohexane-1-carboxylic acid

• ChemBase编号: 811293
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C1(C(CCC(C1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(CC1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-15-10-9-13(11-14(15)16(20)21)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: ZMDYTRKIHFPNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-5-phenylcyclohexane-1-carboxylic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-5-phenylcyclohexane-1-carboxylic acid
• 别名: TRANS-2-TERT-BUTOXYCARBONYLAMINO-TRANS-5-PHENYL-CYCLOHEXANECARBOXYLIC ACID; CIS-2-TERT-BUTOXYCARBONYLAMINO-TRANS-5-PHENYL-CYCLOHEXANECARBOXYLIC ACID

理论计算性质

• Acid pKa: 4.548696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4691737
• LogD (pH = 7.4): 0.6961879
• Log P: 3.465384
• 摩尔折射率: 86.5355 cm^3
• 极化性: 34.121243 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%