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

• ChemBase编号: 203550
• 分子式: C29H41N5O5
• 平均质量: 539.66634
• 单一同位素质量: 539.31076944
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NC1CCCC1)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC1CCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H41N5O5/c1-29(2,3)39-28(38)31-18-25(35)34-14-12-19(13-15-34)26(36)33-24(27(37)32-21-8-4-5-9-21)16-20-17-30-23-11-7-6-10-22(20)23/h6-7,10-11,17,19,21,24,30H,4-5,8-9,12-16,18H2,1-3H3,(H,31,38)(H,32,37)(H,33,36)/t24-/m0/s1
• InChIKey: LJMIGLLGYMRVAO-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259460
• PubChem CID: 16400795

理论计算性质

• Acid pKa: 12.59269
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0481465
• LogD (pH = 7.4): 2.048144
• Log P: 2.0481467
• 摩尔折射率: 147.0089 cm^3
• 极化性: 58.28064 Å^3
• 极化表面积: 132.63 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