1'-(5-fluoro-1H-indole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 606671
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c2c([nH]c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(c[nH]2)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C22H21FN2O2/c23-15-5-6-19-16(12-15)17(13-24-19)21(27)25-9-7-22(8-10-25)18-4-2-1-3-14(18)11-20(22)26/h1-6,12-13,20,24,26H,7-11H2
• InChIKey: IBQIDLWZOOIHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-fluoro-1H-indole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(5-fluoro-1H-indole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(5-fluoro-1H-indol-3-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.363217
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9028227
• LogD (pH = 7.4): 2.9028225
• Log P: 2.902823
• 摩尔折射率: 102.2479 cm^3
• 极化性: 39.583775 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.9
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1