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

• ChemBase编号: 203156
• 分子式: C33H46N4O5
• 平均质量: 578.74214
• 单一同位素质量: 578.34682059
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)CC1)C(C)C)NC(c1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-23(3)25-15-11-8-12-16-25)36-29(38)26-17-19-37(20-18-26)31(40)27(21-24-13-9-7-10-14-24)35-32(41)42-33(4,5)6/h7-16,22-23,26-28H,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38)/t23?,27-,28-/m0/s1
• InChIKey: CYHTXDRWMHKFIP-HMCKCBAOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259066
• PubChem CID: 16400567

理论计算性质

• Acid pKa: 12.538814
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.1919894
• LogD (pH = 7.4): 4.1919875
• Log P: 4.1919904
• 摩尔折射率: 162.0301 cm^3
• 极化性: 63.395027 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 12
• 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