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

• ChemBase编号: 211120
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C12(C(=O)N(c3c1cccc3)Cc1ccccc1)N1C[C@@]3(C(=O)[C@](C1)(CN2C3)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C13c2ccccc2N(C1=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3O2/c1-3-24-16-26-14-23(2,21(24)29)15-27(17-24)25(26)19-11-7-8-12-20(19)28(22(25)30)13-18-9-5-4-6-10-18/h4-12H,3,13-17H2,1-2H3/t23-,24+,25?
• InChIKey: SNYRKOMYSHUCNQ-XMGLRAKGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267030
• PubChem CID: 4837606

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3987474
• LogD (pH = 7.4): 4.4262123
• Log P: 4.426574
• 摩尔折射率: 115.9018 cm^3
• 极化性: 45.263836 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 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