benzyl N-[(1R)-1-[(1-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}cyclohexyl)carbamoyl]ethyl]carbamate

• ChemBase编号: 210364
• 分子式: C26H39N5O6
• 平均质量: 517.61776
• 单一同位素质量: 517.29003399
• SMILES: C(=O)(C1(NC(=O)[C@H](NC(=O)OCc2ccccc2)C)CCCCC1)N[C@@H](C(=O)NCC(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)C1(CCCCC1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C)C
• InChI: InChI=1S/C26H39N5O6/c1-17(2)14-20(23(34)28-15-21(27)32)30-24(35)26(12-8-5-9-13-26)31-22(33)18(3)29-25(36)37-16-19-10-6-4-7-11-19/h4,6-7,10-11,17-18,20H,5,8-9,12-16H2,1-3H3,(H2,27,32)(H,28,34)(H,29,36)(H,30,35)(H,31,33)/t18-,20-/m1/s1
• InChIKey: OQUMAIALNAQPIJ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1R)-1-[(1-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}cyclohexyl)carbamoyl]ethyl]carbamate
• IUPAC传统名: benzyl N-[(1R)-1-[(1-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}cyclohexyl)carbamoyl]ethyl]carbamate

登记号

• PubChem SID: 164266274
• PubChem CID: 16403260

理论计算性质

• 可自由旋转的化学键: 13
• 里宾斯基五规则: false
• Acid pKa: 11.96716
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 1.3113991
• LogD (pH = 7.4): 1.3113889
• Log P: 1.3113993
• 摩尔折射率: 135.6315 cm^3
• 极化性: 53.242027 Å^3
• 极化表面积: 168.72 Å^2

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds