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

• ChemBase编号: 222744
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C12(N3C[C@]4(C([C@@](C3)(CN1C4)CC)O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C13C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C18H23N3O2/c1-3-17-10-20-8-16(2,14(17)22)9-21(11-17)18(20)12-6-4-5-7-13(12)19-15(18)23/h4-7,14,22H,3,8-11H2,1-2H3,(H,19,23)/t14?,16-,17+,18?
• InChIKey: XNXGMARVRYBHRQ-JGAFYBCUSA-N

名称和登记号

名称

• IUPAC标准名: (5's,7's)-5'-ethyl-6'-hydroxy-7'-methyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2-one
• IUPAC传统名: (5'S,7'R)-5'-ethyl-6'-hydroxy-7'-methyl-1H-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2-one

登记号

• PubChem SID: 164278654
• PubChem CID: 42649073

理论计算性质

• Acid pKa: 11.907459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8967501
• LogD (pH = 7.4): 1.918187
• Log P: 1.9184804
• 摩尔折射率: 88.7898 cm^3
• 极化性: 34.37249 Å^3
• 极化表面积: 55.81 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