tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

• ChemBase编号: 201383
• 分子式: C32H44N4O5
• 平均质量: 564.71556
• 单一同位素质量: 564.33117053
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C32H44N4O5/c1-21(2)27(29(38)33-25-14-12-22(3)13-15-25)35-28(37)24-16-18-36(19-17-24)30(39)26(20-23-10-8-7-9-11-23)34-31(40)41-32(4,5)6/h7-15,21,24,26-27H,16-20H2,1-6H3,(H,33,38)(H,34,40)(H,35,37)/t26-,27-/m0/s1
• InChIKey: DBWZQJLQDUYMCX-SVBPBHIXSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

登记号

• PubChem SID: 164257293
• PubChem CID: 16399838

理论计算性质

• Acid pKa: 12.450872
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.581931
• LogD (pH = 7.4): 4.5819287
• Log P: 4.581932
• 摩尔折射率: 159.5983 cm^3
• 极化性: 61.46998 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