[(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-14,17-dihydroxy-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: 174918
• 分子式: C21H27NO7S
• 平均质量: 437.50658
• 单一同位素质量: 437.15082321
• SMILES: c1(c2c3c(cc1)C[C@@H]1[C@]4([C@@]3([C@H]([C@H](CC4)O)O2)CCN1CC1CCC1)O)OS(=O)(=O)O
• Canonical SMILES: O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CCC2)ccc1OS(=O)(=O)O)O
• InChI: InChI=1S/C21H27NO7S/c23-14-6-7-21(24)16-10-13-4-5-15(29-30(25,26)27)18-17(13)20(21,19(14)28-18)8-9-22(16)11-12-2-1-3-12/h4-5,12,14,16,19,23-24H,1-3,6-11H2,(H,25,26,27)/t14-,16+,19-,20-,21+/m0/s1
• InChIKey: VUWKECKIUAUEDS-LAKPAKELSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-14,17-dihydroxy-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,5R,13R,14S,17S)-4-(cyclobutylmethyl)-14,17-dihydroxy-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,6α)-17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol 3-Sulfate; Nalbuphine 3-Sulfate

登记号

• PubChem SID: 164230828
• PubChem CID: 71750901

理论计算性质

• Acid pKa: -1.9945421
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.25034565
• LogD (pH = 7.4): -0.25182536
• Log P: -0.25032777
• 摩尔折射率: 106.9917 cm^3
• 极化性: 42.99761 Å^3
• 极化表面积: 116.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N232525

A metabolite of Nalbuphine (N232500).