benzyl N-[(1R)-1-{[(1R)-1-[(1-{N'-[(tert-butoxy)carbonyl]hydrazinecarbonyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamate

• ChemBase编号: 183440
• 分子式: C23H35N5O7
• 平均质量: 493.5533
• 单一同位素质量: 493.25364849
• SMILES: C(=O)(C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C)C)(C)C)NNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)NNC(=O)OC(C)(C)C)(C)C)C)C)OCc1ccccc1
• InChI: InChI=1S/C23H35N5O7/c1-14(25-20(32)34-13-16-11-9-8-10-12-16)17(29)24-15(2)18(30)26-23(6,7)19(31)27-28-21(33)35-22(3,4)5/h8-12,14-15H,13H2,1-7H3,(H,24,29)(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t14-,15-/m1/s1
• InChIKey: SNLDOLGYCJWVFX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1R)-1-{[(1R)-1-[(1-{N'-[(tert-butoxy)carbonyl]hydrazinecarbonyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamate
• IUPAC传统名: benzyl N-[(1R)-1-{[(1R)-1-({1-[N'-(tert-butoxycarbonyl)hydrazinecarbonyl]-1-methylethyl}carbamoyl)ethyl]carbamoyl}ethyl]carbamate

登记号

• PubChem SID: 164239350
• PubChem CID: 45490426

理论计算性质

• Acid pKa: 10.072362
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 1.2204759
• LogD (pH = 7.4): 1.219669
• Log P: 1.2204863
• 摩尔折射率: 125.6027 cm^3
• 极化性: 49.19664 Å^3
• 极化表面积: 163.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

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