2'-(4-hydroxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase编号: 223454
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: C12(C(=O)Nc3c1cccc3)C(NCC2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1NCCC21C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H16N2O2/c20-12-7-5-11(6-8-12)15-17(9-10-18-15)13-3-1-2-4-14(13)19-16(17)21/h1-8,15,18,20H,9-10H2,(H,19,21)
• InChIKey: PNKXNKRIMHWKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-(4-hydroxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC传统名: 2'-(4-hydroxyphenyl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one

登记号

• PubChem SID: 164279364
• PubChem CID: 49652239

理论计算性质

• Acid pKa: 9.289458
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9810014
• LogD (pH = 7.4): -0.10761756
• Log P: 1.4174647
• 摩尔折射率: 81.3993 cm^3
• 极化性: 30.991438 Å^3
• 极化表面积: 61.36 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