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

• ChemBase编号: 211246
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C12(c3c(NC2=O)ccc(c3)C)N2C[C@@]3(C(=O)[C@](C2)(CN1C3)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cc(C)cc2)C
• InChI: InChI=1S/C19H23N3O2/c1-4-18-10-21-8-17(3,15(18)23)9-22(11-18)19(21)13-7-12(2)5-6-14(13)20-16(19)24/h5-7H,4,8-11H2,1-3H3,(H,20,24)/t17-,18+,19?
• InChIKey: LGALRCOSJBJLOL-DFNIBXOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267156
• PubChem CID: 4837925

理论计算性质

• Acid pKa: 12.108564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3248484
• LogD (pH = 7.4): 3.3511028
• Log P: 3.3514564
• 摩尔折射率: 93.2145 cm^3
• 极化性: 35.589817 Å^3
• 极化表面积: 52.65 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