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

• ChemBase编号: 201667
• 分子式: C30H40N4O5
• 平均质量: 536.6624
• 单一同位素质量: 536.2998704
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)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)Cc1ccccc1
• InChI: InChI=1S/C30H40N4O5/c1-20-11-13-24(14-12-20)32-26(35)21(2)31-27(36)23-15-17-34(18-16-23)28(37)25(19-22-9-7-6-8-10-22)33-29(38)39-30(3,4)5/h6-14,21,23,25H,15-19H2,1-5H3,(H,31,36)(H,32,35)(H,33,38)/t21-,25-/m0/s1
• InChIKey: WNLJWDYTDGOAOX-OFVILXPXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257577
• PubChem CID: 16399900

理论计算性质

• Acid pKa: 12.474947
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6944366
• LogD (pH = 7.4): 3.6944337
• Log P: 3.6944368
• 摩尔折射率: 150.6027 cm^3
• 极化性: 57.79195 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 10
• 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