1'-[(3-methyl-1H-indol-2-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 431887
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: Cc1c(CN2CCC3(CC2)C(=O)Nc2c3cccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-15-16-6-2-4-8-18(16)23-20(15)14-25-12-10-22(11-13-25)17-7-3-5-9-19(17)24-21(22)26/h2-9,23H,10-14H2,1H3,(H,24,26)
• InChIKey: CJBBYRBULMQOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-methyl-1H-indol-2-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(3-methyl-1H-indol-2-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(3-methyl-1H-indol-2-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236258
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.53908956
• LogD (pH = 7.4): 2.1873202
• Log P: 3.6708121
• 摩尔折射率: 105.8031 cm^3
• 极化性: 41.094685 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2