benzyl (1S,5R,13R,17R)-10-(benzyloxy)-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate

• ChemBase编号: 165627
• 分子式: C31H27NO5
• 平均质量: 493.54978
• 单一同位素质量: 493.18892297
• SMILES: c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H](C(=O)C=C4)O2)CCN1C(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2C(=O)C=C4)c(cc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H27NO5/c33-25-13-12-23-24-17-22-11-14-26(35-18-20-7-3-1-4-8-20)28-27(22)31(23,29(25)37-28)15-16-32(24)30(34)36-19-21-9-5-2-6-10-21/h1-14,23-24,29H,15-19H2/t23-,24+,29-,31-/m0/s1
• InChIKey: KXMCGPNKYFSOJK-OKABYJMHSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (1S,5R,13R,17R)-10-(benzyloxy)-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-4-carboxylate
• IUPAC传统名: benzyl (1S,5R,13R,17R)-10-(benzyloxy)-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-4-carboxylate
• 别名: 6-Dehydro-N-desmethyl-N-(phenylmethoxy)carbonyl-3-O-benzyl Morphine

登记号

• PubChem SID: 162259760
• PubChem CID: 71315308

理论计算性质

• Acid pKa: 15.603775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.253259
• LogD (pH = 7.4): 5.253259
• Log P: 5.253259
• 摩尔折射率: 138.958 cm^3
• 极化性: 53.612686 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol; Toluene
• 外观: Beige Solid

详细说明

Toronto Research Chemicals - D229520

Used in the preparation of Naltrexone by-product.