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

• ChemBase编号: 194439
• 分子式: C19H22BrN3O2
• 平均质量: 404.30088
• 单一同位素质量: 403.08953896
• SMILES: C12(c3c(NC2=O)ccc(c3)Br)N2C[C@]3(C(=O)[C@@](C2)(CN1C3)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cc(Br)cc2)C
• InChI: InChI=1S/C19H22BrN3O2/c1-3-6-18-10-22-8-17(2,15(18)24)9-23(11-18)19(22)13-7-12(20)4-5-14(13)21-16(19)25/h4-5,7H,3,6,8-11H2,1-2H3,(H,21,25)/t17-,18+,19?
• InChIKey: JMNMPCCBDBTNMX-DFNIBXOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250349
• PubChem CID: 1267159

理论计算性质

• Acid pKa: 11.87376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.050326
• LogD (pH = 7.4): 4.0513296
• Log P: 4.0513563
• 摩尔折射率: 100.3971 cm^3
• 极化性: 38.438694 Å^3
• 极化表面积: 52.65 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds