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

• ChemBase编号: 202836
• 分子式: C32H41N5O5
• 平均质量: 575.69844
• 单一同位素质量: 575.31076944
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)CC)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41N5O5/c1-5-21-10-12-24(13-11-21)35-30(40)27(18-23-19-33-26-9-7-6-8-25(23)26)36-29(39)22-14-16-37(17-15-22)28(38)20-34-31(41)42-32(2,3)4/h6-13,19,22,27,33H,5,14-18,20H2,1-4H3,(H,34,41)(H,35,40)(H,36,39)/t27-/m0/s1
• InChIKey: RFMDDJZLUJYCBZ-MHZLTWQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258746
• PubChem CID: 16400385

理论计算性质

• Acid pKa: 12.518855
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.669003
• LogD (pH = 7.4): 3.6690004
• Log P: 3.6690032
• 摩尔折射率: 161.7963 cm^3
• 极化性: 62.979614 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