(5's,7's)-5-bromo-1,5'-diethyl-7'-methyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.13,7]decane]-2,6'-dione

• ChemBase编号: 212449
• 分子式: C20H24BrN3O2
• 平均质量: 418.32746
• 单一同位素质量: 417.10518902
• SMILES: C12(C(=O)N(c3c1cc(cc3)Br)CC)N1C[C@@]3(C(=O)[C@](C1)(CN2C3)CC)C
• Canonical SMILES: CCN1c2ccc(cc2C2(C1=O)N1C[C@]3(CN2C[C@@](C1)(C3=O)CC)C)Br
• InChI: InChI=1S/C20H24BrN3O2/c1-4-19-11-22-9-18(3,16(19)25)10-23(12-19)20(22)14-8-13(21)6-7-15(14)24(5-2)17(20)26/h6-8H,4-5,9-12H2,1-3H3/t18-,19+,20?
• InChIKey: YVPGACXPJCLPQE-YOFSQIOKSA-N

名称和登记号

名称

• IUPAC标准名: (5's,7's)-5-bromo-1,5'-diethyl-7'-methyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione
• IUPAC传统名: (5'S,7'R)-5-bromo-1,5'-diethyl-7'-methyl-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione

登记号

• PubChem SID: 164268359
• PubChem CID: 4964952

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8260071
• LogD (pH = 7.4): 3.8276408
• Log P: 3.8276615
• 摩尔折射率: 103.6606 cm^3
• 极化性: 40.26513 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds