benzyl N-[(1R)-1-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 181230
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: C(=O)(N[C@@H](C(=O)NCC(=O)N)CC(C)C)[C@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O5/c1-17(2)13-20(23(31)27-15-22(26)30)28-24(32)21(14-18-9-5-3-6-10-18)29-25(33)34-16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)(H,29,33)/t20-,21-/m1/s1
• InChIKey: XTBUCRHWPQAAJV-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1R)-1-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: benzyl N-[(1R)-1-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamate

登记号

• PubChem SID: 164237140
• PubChem CID: 16395159

理论计算性质

• Acid pKa: 12.234458
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.045591
• LogD (pH = 7.4): 2.0455856
• Log P: 2.045591
• 摩尔折射率: 126.393 cm^3
• 极化性: 49.40945 Å^3
• 极化表面积: 139.62 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds