(2R,4R,7R)-4-(methanesulfinylmethyl)-6-propyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

• ChemBase编号: 176369
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: c1ccc2c3c1[C@@H]1[C@@H](Cc3c[nH]2)N(C[C@@H](C1)CS(=O)C)CCC
• Canonical SMILES: CCCN1C[C@H](CS(=O)C)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
• InChI: InChI=1S/C19H26N2OS/c1-3-7-21-11-13(12-23(2)22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-,23?/m1/s1
• InChIKey: WOIHSNDTPKFAJW-LNWQLOGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,7R)-4-(methanesulfinylmethyl)-6-propyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene
• IUPAC传统名: (2R,4R,7R)-4-(methanesulfinylmethyl)-6-propyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene
• 别名: (8β)-8-[(Methylsulfinyl)methyl]-6-propylergoline; Pergolide Sulfoxide

登记号

• CAS号: 72822-01-6
• PubChem SID: 164232279
• PubChem CID: 10381998

理论计算性质

• Acid pKa: 17.350418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.83625996
• LogD (pH = 7.4): 0.9370194
• Log P: 1.8498119
• 摩尔折射率: 98.7734 cm^3
• 极化性: 39.35258 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Off-White to Beige Solid
• 熔点: 175-177°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P287220

A metabolite of Pergolide, a dopaminergic agonist that also decrease plasma prolactin concentrations. An antiparkinsonian agent.