2-[1'-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 511762
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1c(nn(c1)C)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-13(9-22(2)21-12)17(26)23-8-7-19(11-23)14-5-3-4-6-15(14)24(18(19)27)10-16(20)25/h3-6,9H,7-8,10-11H2,1-2H3,(H2,20,25)
• InChIKey: NLIMOQGJSCRCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1'-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[1'-(1,3-dimethylpyrazole-4-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[1'-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.341413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6992454
• LogD (pH = 7.4): -0.69910276
• Log P: -0.699101
• 摩尔折射率: 109.8896 cm^3
• 极化性: 36.98643 Å^3
• 极化表面积: 101.53 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: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.65
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 3