methyl (1S,5R,13R,16S,17S)-16,17-dihydroxy-10-methoxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-4-carboxylate

• ChemBase编号: 166089
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: c1(c2c3c(cc1)C[C@@H]1[C@]4([C@@]3([C@H](C(=O)C[C@@H]4O)O2)CCN1C(=O)OC)O)OC
• Canonical SMILES: COC(=O)N1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)C[C@@H]4O)c(cc1)OC)O
• InChI: InChI=1S/C19H21NO7/c1-25-11-4-3-9-7-12-19(24)13(22)8-10(21)16-18(19,14(9)15(11)27-16)5-6-20(12)17(23)26-2/h3-4,12-13,16,22,24H,5-8H2,1-2H3/t12-,13+,16+,18+,19+/m1/s1
• InChIKey: NXOJZPAMXKBXTA-RUXMKHLXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R,13R,16S,17S)-16,17-dihydroxy-10-methoxy-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-triene-4-carboxylate
• IUPAC传统名: methyl (1S,5R,13R,16S,17S)-16,17-dihydroxy-10-methoxy-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-triene-4-carboxylate
• 别名: N-Des(cyclopropylmethyl)-N-methoxycarbonyl-3-O-methyl 8β-Hydroxy Naltrexone

登记号

• PubChem SID: 162260222
• PubChem CID: 71315556

理论计算性质

• Acid pKa: 12.313509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.03794535
• LogD (pH = 7.4): -0.037950575
• Log P: -0.03794528
• 摩尔折射率: 91.1441 cm^3
• 极化性: 36.065132 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - D288615

Used in the preparation of Naltrexone by-product.