(1r,4r)-4-[({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 202764
• 分子式: C28H41N3O6
• 平均质量: 515.64164
• 单一同位素质量: 515.29953605
• SMILES: C(=O)(N1CCC(C(=O)NC[C@@H]2CC[C@@H](C(=O)O)CC2)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H41N3O6/c1-28(2,3)37-27(36)30-23(17-19-7-5-4-6-8-19)25(33)31-15-13-21(14-16-31)24(32)29-18-20-9-11-22(12-10-20)26(34)35/h4-8,20-23H,9-18H2,1-3H3,(H,29,32)(H,30,36)(H,34,35)/t20-,22-,23-/m0/s1
• InChIKey: JGVLNLDNCBFFKA-PMVMPFDFSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-[({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164258674
• PubChem CID: 16400341

理论计算性质

• Acid pKa: 4.2668047
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7812748
• LogD (pH = 7.4): 0.05005393
• Log P: 3.0369937
• 摩尔折射率: 138.6906 cm^3
• 极化性: 54.258747 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds