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

• ChemBase编号: 184766
• 分子式: C17H18BrN3O2
• 平均质量: 376.24772
• 单一同位素质量: 375.05823883
• SMILES: [C@@]12(c3c(NC2=O)ccc(c3)Br)N2C[C@]3(C(=O)[C@](CN1C3)(C2)C)C
• Canonical SMILES: O=C1Nc2c([C@@]31N1C[C@]4(CN3C[C@@](C1)(C4=O)C)C)cc(cc2)Br
• InChI: InChI=1S/C17H18BrN3O2/c1-15-6-20-8-16(2,13(15)22)9-21(7-15)17(20)11-5-10(18)3-4-12(11)19-14(17)23/h3-5H,6-9H2,1-2H3,(H,19,23)/t15-,16+,17-
• InChIKey: JTOLYVZTJKGHPL-BJWYYQGGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240676
• PubChem CID: 1097623

理论计算性质

• Acid pKa: 11.87376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1616907
• LogD (pH = 7.4): 3.1621983
• Log P: 3.1622188
• 摩尔折射率: 91.1951 cm^3
• 极化性: 34.789017 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 0
• 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