1'-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 344633
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1oc(cc1)Cn1nccc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1ccc(o1)Cn1cccn1)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19(18-8-7-15(28-18)13-25-12-4-10-22-25)24-11-3-9-21(14-24)16-5-1-2-6-17(16)23-20(21)27/h1-2,4-8,10,12H,3,9,11,13-14H2,(H,23,27)
• InChIKey: GPDWIAFOPGIEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.36

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.179125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7835935
• LogD (pH = 7.4): 1.7837095
• Log P: 1.7837117
• 摩尔折射率: 115.7574 cm^3
• 极化性: 38.606293 Å^3
• 极化表面积: 80.37 Å^2