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

• ChemBase编号: 200277
• 分子式: C31H42N4O6
• 平均质量: 566.68838
• 单一同位素质量: 566.31043508
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C31H42N4O6/c1-21(27(36)32-20-23-11-13-25(40-5)14-12-23)33-28(37)24-15-17-35(18-16-24)29(38)26(19-22-9-7-6-8-10-22)34-30(39)41-31(2,3)4/h6-14,21,24,26H,15-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t21-,26-/m0/s1
• InChIKey: YYEQRMIFSLTVNZ-LVXARBLLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256187
• PubChem CID: 16399602

理论计算性质

• Acid pKa: 12.343871
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7302487
• LogD (pH = 7.4): 2.7302446
• Log P: 2.730249
• 摩尔折射率: 155.0789 cm^3
• 极化性: 60.40667 Å^3
• 极化表面积: 126.07 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