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

• ChemBase编号: 211207
• 分子式: C21H26BrN3O2
• 平均质量: 432.35404
• 单一同位素质量: 431.12083909
• SMILES: C12(C(=O)N(c3c1cc(cc3)Br)CCC)N1C[C@@]3(C(=O)[C@](C1)(CN2C3)CC)C
• Canonical SMILES: CCCN1c2ccc(cc2C2(C1=O)N1C[C@]3(CN2C[C@@](C1)(C3=O)CC)C)Br
• InChI: InChI=1S/C21H26BrN3O2/c1-4-8-25-16-7-6-14(22)9-15(16)21(18(25)27)23-10-19(3)11-24(21)13-20(5-2,12-23)17(19)26/h6-7,9H,4-5,8,10-13H2,1-3H3/t19-,20+,21?
• InChIKey: ZIWMYKABTRVQMT-WCRBZPEASA-N

名称和登记号

名称

• IUPAC标准名: (5's,7's)-5-bromo-5'-ethyl-7'-methyl-1-propyl-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-5'-ethyl-7'-methyl-1-propyl-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione

登记号

• PubChem SID: 164267117
• PubChem CID: 4837832

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3486495
• LogD (pH = 7.4): 4.3501644
• Log P: 4.350184
• 摩尔折射率: 108.1846 cm^3
• 极化性: 42.09383 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 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