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

• ChemBase编号: 206285
• 分子式: C26H35N5O7
• 平均质量: 529.5854
• 单一同位素质量: 529.25364849
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)NCC(=O)NC(=O)CO)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: OCC(=O)NC(=O)CNC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35N5O7/c1-26(2,3)38-25(37)29-20(12-17-13-27-19-7-5-4-6-18(17)19)24(36)31-10-8-16(9-11-31)23(35)28-14-21(33)30-22(34)15-32/h4-7,13,16,20,27,32H,8-12,14-15H2,1-3H3,(H,28,35)(H,29,37)(H,30,33,34)/t20-/m0/s1
• InChIKey: HJZSXOUAAQTLPR-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262195
• PubChem CID: 16401571

理论计算性质

• Acid pKa: 11.345617
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.3588718
• LogD (pH = 7.4): -0.35891938
• Log P: -0.358871
• 摩尔折射率: 136.9671 cm^3
• 极化性: 54.237915 Å^3
• 极化表面积: 169.93 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