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

• ChemBase编号: 186330
• 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)CCC)N1C[C@@]3(C(=O)[C@](C1)(CN2C3)C)C
• Canonical SMILES: CCCN1C(=O)C2(c3c1ccc(c3)Br)N1C[C@]3(CN2C[C@@](C1)(C3=O)C)C
• InChI: InChI=1S/C20H24BrN3O2/c1-4-7-24-15-6-5-13(21)8-14(15)20(17(24)26)22-9-18(2)10-23(20)12-19(3,11-22)16(18)25/h5-6,8H,4,7,9-12H2,1-3H3/t18-,19+,20?
• InChIKey: WWNFWDQSPIPNRW-YOFSQIOKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242240
• PubChem CID: 1426446

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9046912
• LogD (pH = 7.4): 3.9056036
• Log P: 3.9056153
• 摩尔折射率: 103.5836 cm^3
• 极化性: 40.265118 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