1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 383976
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CNc1c2cccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-20(17-6-2-1-3-7-17)10-11-21(26)24-14-12-22(13-15-24)16-23-19-9-5-4-8-18(19)22/h1-9,23H,10-16H2
• InChIKey: OLGWVWJJNSNAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-4-phenylbutane-1,4-dione
• 别名: 4-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.967165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2662492
• LogD (pH = 7.4): 2.277836
• Log P: 2.277986
• 摩尔折射率: 103.9376 cm^3
• 极化性: 39.282825 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4