tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

• ChemBase编号: 202799
• 分子式: C30H48N4O5
• 平均质量: 544.72592
• 单一同位素质量: 544.36247066
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C30H48N4O5/c1-9-21-10-12-23(13-11-21)31-27(36)25(20(4)5)33-26(35)22-14-16-34(17-15-22)28(37)24(18-19(2)3)32-29(38)39-30(6,7)8/h10-13,19-20,22,24-25H,9,14-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)/t24-,25-/m0/s1
• InChIKey: DFZANRHKEXJNNJ-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

登记号

• PubChem SID: 164258709
• PubChem CID: 16400364

理论计算性质

• Acid pKa: 12.467538
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.6242833
• LogD (pH = 7.4): 4.6242814
• Log P: 4.6242847
• 摩尔折射率: 153.2539 cm^3
• 极化性: 59.24934 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