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

• ChemBase编号: 194083
• 分子式: C20H24BrN3O2
• 平均质量: 418.32746
• 单一同位素质量: 417.10518902
• SMILES: C12(C(=O)N(c3c1cc(cc3)Br)C)N1C[C@]3(C(=O)[C@@](C1)(CN2C3)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)N(c2c1cc(Br)cc2)C)CC
• InChI: InChI=1S/C20H24BrN3O2/c1-4-18-9-23-11-19(5-2,16(18)25)12-24(10-18)20(23)14-8-13(21)6-7-15(14)22(3)17(20)26/h6-8H,4-5,9-12H2,1-3H3/t18-,19+,20?
• InChIKey: LXUJUKFRMRFEKH-YOFSQIOKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249993
• PubChem CID: 1502472

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9131317
• LogD (pH = 7.4): 3.9153934
• Log P: 3.9154222
• 摩尔折射率: 103.513 cm^3
• 极化性: 40.26527 Å^3
• 极化表面积: 43.86 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