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

• ChemBase编号: 202691
• 分子式: C34H48N4O5
• 平均质量: 592.76872
• 单一同位素质量: 592.36247066
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C34H48N4O5/c1-7-24-13-15-27(16-14-24)35-31(40)28(22-25-11-9-8-10-12-25)36-30(39)26-17-19-38(20-18-26)32(41)29(21-23(2)3)37-33(42)43-34(4,5)6/h8-16,23,26,28-29H,7,17-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,42)/t28-,29-/m0/s1
• InChIKey: LCVWOEPVTHFQNI-VMPREFPWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258601
• PubChem CID: 16400301

理论计算性质

• Acid pKa: 12.435334
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.3931155
• LogD (pH = 7.4): 5.393112
• Log P: 5.3931155
• 摩尔折射率: 168.8773 cm^3
• 极化性: 65.148796 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 13
• 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