tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

• ChemBase编号: 205855
• 分子式: C33H43N5O5
• 平均质量: 589.72502
• 单一同位素质量: 589.3264195
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C33H43N5O5/c1-6-22-11-13-25(14-12-22)36-29(39)21(2)35-30(40)23-15-17-38(18-16-23)31(41)28(37-32(42)43-33(3,4)5)19-24-20-34-27-10-8-7-9-26(24)27/h7-14,20-21,23,28,34H,6,15-19H2,1-5H3,(H,35,40)(H,36,39)(H,37,42)/t21-,28-/m0/s1
• InChIKey: ILDVRPJGJZELJL-KMRXNPHXSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

登记号

• PubChem SID: 164261765
• PubChem CID: 16401466

理论计算性质

• Acid pKa: 12.579147
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.237767
• LogD (pH = 7.4): 4.237765
• Log P: 4.2377677
• 摩尔折射率: 166.2902 cm^3
• 极化性: 64.82041 Å^3
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 11
• 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