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

• ChemBase编号: 198150
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C12(c3c(NC2=O)ccc(c3)C)N2C[C@@]3(C(=O)[C@@](CN1C3)(C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cc(C)cc2)C
• InChI: InChI=1S/C20H25N3O2/c1-4-7-19-11-22-9-18(3,16(19)24)10-23(12-19)20(22)14-8-13(2)5-6-15(14)21-17(20)25/h5-6,8H,4,7,9-12H2,1-3H3,(H,21,25)/t18-,19+,20?
• InChIKey: ZOGPHOWVKSMFJZ-YOFSQIOKSA-N

名称和登记号

名称

• IUPAC标准名: (5's,7's)-5,7'-dimethyl-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)-5,7'-dimethyl-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: 164254060
• PubChem CID: 907670

理论计算性质

• Acid pKa: 12.108564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7682307
• LogD (pH = 7.4): 3.7956555
• Log P: 3.796025
• 摩尔折射率: 97.8155 cm^3
• 极化性: 37.43076 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: 2 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds