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

• ChemBase编号: 202778
• 分子式: C30H43N5O5
• 平均质量: 553.69292
• 单一同位素质量: 553.3264195
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NC1CCCCC1)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)NC1CCCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H43N5O5/c1-30(2,3)40-29(39)32-19-26(36)35-15-13-20(14-16-35)27(37)34-25(28(38)33-22-9-5-4-6-10-22)17-21-18-31-24-12-8-7-11-23(21)24/h7-8,11-12,18,20,22,25,31H,4-6,9-10,13-17,19H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)/t25-/m0/s1
• InChIKey: QTKZLWCQRSBUSZ-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258688
• PubChem CID: 16400350

理论计算性质

• Acid pKa: 12.620137
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.4927151
• LogD (pH = 7.4): 2.492713
• Log P: 2.4927154
• 摩尔折射率: 151.6099 cm^3
• 极化性: 60.119606 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