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

• ChemBase编号: 610439
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCC3(C(=O)N(c4c3cccc4)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C21H26N4O2/c1-4-11-25-14-16(15(2)22-25)19(26)24-12-9-21(10-13-24)17-7-5-6-8-18(17)23(3)20(21)27/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: DUXVXPCBZVCRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(3-methyl-1-propylpyrazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]spiro[indole-3,4'-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): 1.7977159
• LogD (pH = 7.4): 1.7978482
• Log P: 1.7978499
• 摩尔折射率: 116.0104 cm^3
• 极化性: 39.40627 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: 2.07
• LOG S: -3.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3