1-methyl-1'-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 556143
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c3n(nc1)cccn3)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C20H19N5O2/c1-23-16-7-3-2-6-15(16)20(19(23)27)8-4-10-24(13-20)18(26)14-12-22-25-11-5-9-21-17(14)25/h2-3,5-7,9,11-12H,4,8,10,13H2,1H3
• InChIKey: VRTKCAUIGZBJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1949201
• LogD (pH = 7.4): 1.1949235
• Log P: 1.1949235
• 摩尔折射率: 110.8045 cm^3
• 极化性: 37.46845 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.78
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1