1-methyl-1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 825795
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(n(nc1)CCC)C)CCC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H26N4O2/c1-4-11-25-15(2)16(13-22-25)19(26)24-12-7-10-21(14-24)17-8-5-6-9-18(17)23(3)20(21)27/h5-6,8-9,13H,4,7,10-12,14H2,1-3H3
• InChIKey: DRGHBVQZFCFTQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0219045
• LogD (pH = 7.4): 2.0219479
• Log P: 2.0219486
• 摩尔折射率: 116.4146 cm^3
• 极化性: 39.40771 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.14
• LOG S: -3.7
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3