tert-butyl N-[(2S)-1-(4-{[(1R)-1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

• ChemBase编号: 214696
• 分子式: C32H43FN4O5
• 平均质量: 582.7060232
• 单一同位素质量: 582.32174872
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)NCc2ccc(F)cc2)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)NCc1ccc(cc1)F)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C32H43FN4O5/c1-21(2)27(36-31(41)42-32(3,4)5)30(40)37-17-15-24(16-18-37)28(38)35-26(19-22-9-7-6-8-10-22)29(39)34-20-23-11-13-25(33)14-12-23/h6-14,21,24,26-27H,15-20H2,1-5H3,(H,34,39)(H,35,38)(H,36,41)/t26-,27+/m1/s1
• InChIKey: JCRKJNNCAWIWHN-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1R)-1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1R)-1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

登记号

• PubChem SID: 164270606
• PubChem CID: 16405418

理论计算性质

• Acid pKa: 12.067699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.918117
• LogD (pH = 7.4): 3.918109
• Log P: 3.9181173
• 摩尔折射率: 157.8277 cm^3
• 极化性: 61.23994 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