benzyl 2-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

• ChemBase编号: 181541
• 分子式: C26H35N5O7
• 平均质量: 529.5854
• 单一同位素质量: 529.25364849
• SMILES: N1(C(C(=O)N2[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC2)CCC1=O)C(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C26H35N5O7/c1-16(2)13-18(23(34)28-14-21(27)32)29-24(35)19-9-6-12-30(19)25(36)20-10-11-22(33)31(20)26(37)38-15-17-7-4-3-5-8-17/h3-5,7-8,16,18-20H,6,9-15H2,1-2H3,(H2,27,32)(H,28,34)(H,29,35)/t18-,19+,20?/m1/s1
• InChIKey: HRVQCZHXPPIHCQ-LFPSWIHMSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 2-[(2S)-2-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

登记号

• PubChem SID: 164237451
• PubChem CID: 16395226

理论计算性质

• Acid pKa: 12.086787
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.015785357
• LogD (pH = 7.4): -0.015793169
• Log P: -0.015785258
• 摩尔折射率: 134.4731 cm^3
• 极化性: 52.64916 Å^3
• 极化表面积: 168.21 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

• 简要说明: Diastereomers & Conformers
• 分类: Rare Derivatives of Natural Compounds