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

• ChemBase编号: 203044
• 分子式: C27H39N5O5
• 平均质量: 513.62906
• 单一同位素质量: 513.29511937
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N5O5/c1-5-12-28-25(35)22(15-19-16-29-21-9-7-6-8-20(19)21)31-24(34)18-10-13-32(14-11-18)23(33)17-30-26(36)37-27(2,3)4/h6-9,16,18,22,29H,5,10-15,17H2,1-4H3,(H,28,35)(H,30,36)(H,31,34)/t22-/m0/s1
• InChIKey: JVPRGNILQOYVAN-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258954
• PubChem CID: 16400500

理论计算性质

• Acid pKa: 12.594917
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.5727749
• LogD (pH = 7.4): 1.5727727
• Log P: 1.5727751
• 摩尔折射率: 139.8683 cm^3
• 极化性: 55.32742 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