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

• ChemBase编号: 212850
• 分子式: C19H22BrN3O2
• 平均质量: 404.30088
• 单一同位素质量: 403.08953896
• SMILES: C12(C(=O)N(c3c1cc(cc3)Br)C)N1C[C@@]3(C(=O)[C@](C1)(CN2C3)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)N(c2c1cc(Br)cc2)C)C
• InChI: InChI=1S/C19H22BrN3O2/c1-4-18-10-22-8-17(2,15(18)24)9-23(11-18)19(22)13-7-12(20)5-6-14(13)21(3)16(19)25/h5-7H,4,8-11H2,1-3H3/t17-,18+,19?
• InChIKey: HHPLHYNYPKVZIU-DFNIBXOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268760
• PubChem CID: 4966044

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4694643
• LogD (pH = 7.4): 3.4708362
• Log P: 3.4708536
• 摩尔折射率: 98.912 cm^3
• 极化性: 38.437965 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 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