6,11-di-tert-butyl (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6,11-dicarboxylate

• ChemBase编号: 162195
• 分子式: C26H36N2O4S
• 平均质量: 472.64004
• 单一同位素质量: 472.23957864
• SMILES: C1[C@H]2[C@H](N(C[C@@H]1CSC)C(=O)OC(C)(C)C)Cc1c3c2cccc3n(c1)C(=O)OC(C)(C)C
• Canonical SMILES: CSC[C@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N2O4S/c1-25(2,3)31-23(29)27-13-16(15-33-7)11-19-18-9-8-10-20-22(18)17(12-21(19)27)14-28(20)24(30)32-26(4,5)6/h8-10,14,16,19,21H,11-13,15H2,1-7H3/t16-,19-,21-/m1/s1
• InChIKey: VJDDTQUGIJPUSC-OZOXKJRCSA-N

名称和登记号

名称

• IUPAC标准名: 6,11-di-tert-butyl (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene-6,11-dicarboxylate
• IUPAC传统名: 6,11-di-tert-butyl (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene-6,11-dicarboxylate
• 别名: 1,6-Bis-boc Despropyl Pergolide; 1,6-Bis-boc-8β-[(methylthio)methyl]ergoline

登记号

• PubChem SID: 162256330
• PubChem CID: 71314040

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2391644
• LogD (pH = 7.4): 5.2391644
• Log P: 5.2391644
• 摩尔折射率: 132.144 cm^3
• 极化性: 52.92395 Å^3
• 极化表面积: 60.77 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: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• 外观: White Solid