1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 396612
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c([nH]nc1C)C)CN1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC2(CC1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C18H22N4O/c1-12-14(13(2)21-20-12)11-22-9-7-18(8-10-22)15-5-3-4-6-16(15)19-17(18)23/h3-6H,7-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: AUFOQXMENXCNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.229717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.221497
• LogD (pH = 7.4): 0.49646106
• Log P: 1.773743
• 摩尔折射率: 93.2265 cm^3
• 极化性: 34.402515 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.12
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2