[(1S,5S,13R,17R)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxidanesulfonic acid

• ChemBase编号: 170057
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: c1(c2c3c(cc1)C[C@H]1[C@H]4[C@@]3([C@H](C(=O)CC4)O2)CCN1C)OS(=O)(=O)O
• Canonical SMILES: O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1OS(=O)(=O)O
• InChI: InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)/t10-,11-,16-,17-/m0/s1
• InChIKey: XXRHORKOBJFKDL-BHWMQLMCSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5S,13R,17R)-4-methyl-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-trien-10-yl]oxidanesulfonic acid
• IUPAC传统名: [(1S,5S,13R,17R)-4-methyl-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-trien-10-yl]oxidanesulfonic acid
• 别名: (5α)-4,5-Epoxy-17-methyl-3-(sulfooxy)morphinan-6-one; Hydromorphone 3-Sulfate

登记号

• CAS号: 479081-35-1
• PubChem SID: 164225967
• PubChem CID: 71748786

理论计算性质

• Acid pKa: -2.0236845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13904616
• LogD (pH = 7.4): -0.16545701
• Log P: -0.13870078
• 摩尔折射率: 88.2542 cm^3
• 极化性: 35.26716 Å^3
• 极化表面积: 93.14 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: DMSO; Methanol
• 外观: Grey Solid
• 熔点: 260-262°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - H714670

A metabolite of Hydromorphone. Controlled substance.

参考文献

• Boerner, U., et al.: Drug Metab. Rev., 4, 39 (1975)
• Chatterjie, N., et al.: J. Med. Chem., 18, 490 (1975)
• Hays, H., et al.: Cancer, 74, 1808 (1975)
• Hagen, N., et al.: J. Clin. Pharmacol., 35, 37 (1975)