tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

• ChemBase编号: 202383
• 分子式: C28H44N4O5
• 平均质量: 516.67276
• 单一同位素质量: 516.33117053
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C28H44N4O5/c1-8-20-9-11-22(12-10-20)30-24(33)19(4)29-25(34)21-13-15-32(16-14-21)26(35)23(17-18(2)3)31-27(36)37-28(5,6)7/h9-12,18-19,21,23H,8,13-17H2,1-7H3,(H,29,34)(H,30,33)(H,31,36)/t19-,23-/m0/s1
• InChIKey: WFRDRZSNSPNXQQ-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

登记号

• PubChem SID: 164258293
• PubChem CID: 16400128

理论计算性质

• Acid pKa: 12.494826
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.736789
• LogD (pH = 7.4): 3.7367861
• Log P: 3.7367892
• 摩尔折射率: 144.2583 cm^3
• 极化性: 55.57379 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 11
• 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