benzyl 4-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 182727
• 分子式: C27H39N5O6
• 平均质量: 529.62846
• 单一同位素质量: 529.29003399
• SMILES: N1(C(=O)C2CCN(C(=O)OCc3ccccc3)CC2)[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C27H39N5O6/c1-18(2)15-21(24(34)29-16-23(28)33)30-25(35)22-9-6-12-32(22)26(36)20-10-13-31(14-11-20)27(37)38-17-19-7-4-3-5-8-19/h3-5,7-8,18,20-22H,6,9-17H2,1-2H3,(H2,28,33)(H,29,34)(H,30,35)/t21-,22+/m1/s1
• InChIKey: JRINQYCLNNIOOQ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-[(2S)-2-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]piperidine-1-carboxylate

登记号

• PubChem SID: 164238637
• PubChem CID: 16395520

理论计算性质

• Acid pKa: 12.20878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.37544993
• LogD (pH = 7.4): 0.37544462
• Log P: 0.37545058
• 摩尔折射率: 139.4606 cm^3
• 极化性: 54.358086 Å^3
• 极化表面积: 151.14 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: Isomers
• 分类: Rare Derivatives of Natural Compounds