3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 204097
• 分子式: C28H37NO8
• 平均质量: 515.59528
• 单一同位素质量: 515.25191715
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H37NO8/c1-6-34-24(30)14-13-22-17(2)21-12-11-20(15-23(21)36-26(22)32)35-25(31)19-9-7-18(8-10-19)16-29-27(33)37-28(3,4)5/h11-12,15,18-19H,6-10,13-14,16H2,1-5H3,(H,29,33)/t18-,19-
• InChIKey: IDHZFEAZBIZERE-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164260007
• PubChem CID: 3566839

理论计算性质

• Acid pKa: 15.126083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.584175
• LogD (pH = 7.4): 4.584175
• Log P: 4.584175
• 摩尔折射率: 135.8382 cm^3
• 极化性: 53.42546 Å^3
• 极化表面积: 117.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds