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

• ChemBase编号: 213793
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C12(N3C[C@]4(C(=O)[C@](CN1C4)(C3)C)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@]1(CN(C2)C13C(=O)Nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-20-11-24-13-21(18(20)26,15-7-3-2-4-8-15)14-25(12-20)22(24)16-9-5-6-10-17(16)23-19(22)27/h2-10H,11-14H2,1H3,(H,23,27)/t20-,21+,22?
• InChIKey: DRVMNGLFOIUINJ-CBQGHPETSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269703
• PubChem CID: 4868937

理论计算性质

• Acid pKa: 11.909851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.502546
• LogD (pH = 7.4): 3.526937
• Log P: 3.5272703
• 摩尔折射率: 103.6673 cm^3
• 极化性: 39.73524 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