(5's,7's)-1-ethyl-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: 197550
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C12(C(=O)N(c3c1cccc3)CC)N1C[C@@]3(C(=O)[C@@](CN2C3)(C1)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)N(c2c1cccc2)CC)C
• InChI: InChI=1S/C21H27N3O2/c1-4-10-20-13-22-11-19(3,17(20)25)12-23(14-20)21(22)15-8-6-7-9-16(15)24(5-2)18(21)26/h6-9H,4-5,10-14H2,1-3H3/t19-,20+,21?
• InChIKey: URYYJKUOHPQBMY-WCRBZPEASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253460
• PubChem CID: 1248099

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4659553
• LogD (pH = 7.4): 3.5029845
• Log P: 3.5034776
• 摩尔折射率: 100.6388 cm^3
• 极化性: 39.34898 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

• 简要说明: 2 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds