3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 196250
• 分子式: C29H35NO6
• 平均质量: 493.5913
• 单一同位素质量: 493.24643785
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H35NO6/c1-8-18(3)25(30-28(33)36-29(5,6)7)27(32)35-23-15-17(2)14-22-24(23)19(4)21(26(31)34-22)16-20-12-10-9-11-13-20/h9-15,18,25H,8,16H2,1-7H3,(H,30,33)/t18-,25+/m1/s1
• InChIKey: QPKUWIOBTNWIKZ-CJAUYULYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164252160
• PubChem CID: 1800410

理论计算性质

• Acid pKa: 13.114118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.6461554
• LogD (pH = 7.4): 6.6461544
• Log P: 6.6461554
• 摩尔折射率: 137.3805 cm^3
• 极化性: 53.64413 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds