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

• ChemBase编号: 451439
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1n[nH]c(c1)C(C)(C)C)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1n[nH]c(c1)C(C)(C)C)cccc2
• InChI: InChI=1S/C20H26N4O/c1-19(2,3)17-11-14(22-23-17)12-24-10-6-9-20(13-24)15-7-4-5-8-16(15)21-18(20)25/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: LQZLHWZNWNSLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1464055
• LogD (pH = 7.4): 2.7868624
• Log P: 3.1452484
• 摩尔折射率: 101.3525 cm^3
• 极化性: 38.16723 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3