(5's,7's)-5',7'-bis(propan-2-yl)-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.13,7]decane]-2,6'-dione

• ChemBase编号: 189018
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C12(N3C[C@@]4(C(=O)[C@](C3)(CN1C4)C(C)C)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1Nc2c(C31N1C[C@]4(CN3C[C@@](C1)(C4=O)C(C)C)C(C)C)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-13(2)19-9-23-11-20(14(3)4,17(19)25)12-24(10-19)21(23)15-7-5-6-8-16(15)22-18(21)26/h5-8,13-14H,9-12H2,1-4H3,(H,22,26)/t19-,20+,21?
• InChIKey: QOQPAIPXBOVQGH-WCRBZPEASA-N

名称和登记号

名称

• IUPAC标准名: (5's,7's)-5',7'-bis(propan-2-yl)-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's)-5',7'-diisopropyl-1H-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione

登记号

• PubChem SID: 164244928
• PubChem CID: 1367557

理论计算性质

• Acid pKa: 11.909863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7787938
• LogD (pH = 7.4): 3.8555562
• Log P: 3.8566418
• 摩尔折射率: 101.8715 cm^3
• 极化性: 39.3499 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

• 分类: Derivatives & analogs of Natural Compounds