benzyl 2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

• ChemBase编号: 184997
• 分子式: C22H29N3O7
• 平均质量: 447.48156
• 单一同位素质量: 447.20055028
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)N[C@@H](C(=O)NCC(=O)OC)CC(C)C)CCC1=O
• Canonical SMILES: COC(=O)CNC(=O)[C@H](NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C22H29N3O7/c1-14(2)11-16(20(28)23-12-19(27)31-3)24-21(29)17-9-10-18(26)25(17)22(30)32-13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,23,28)(H,24,29)/t16-,17?/m1/s1
• InChIKey: ADMJLYBDWQKZEB-TZHYSIJRSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

登记号

• PubChem SID: 164240907
• PubChem CID: 16396151

理论计算性质

• Acid pKa: 11.907441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2009047
• LogD (pH = 7.4): 1.2008929
• Log P: 1.2009048
• 摩尔折射率: 112.4335 cm^3
• 极化性: 44.340965 Å^3
• 极化表面积: 131.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds