2-(1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide

• ChemBase编号: 550808
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1n[nH]c3c1CCC3)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H21N5O3/c21-16(26)10-25-15-7-2-1-5-13(15)20(19(25)28)8-9-24(11-20)18(27)17-12-4-3-6-14(12)22-23-17/h1-2,5,7H,3-4,6,8-11H2,(H2,21,26)(H,22,23)
• InChIKey: SRXIOEPMIJITRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• IUPAC传统名: 2-(1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• 别名: 2-[2-oxo-1'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.923891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20347838
• LogD (pH = 7.4): 0.20348215
• Log P: 0.20348233
• 摩尔折射率: 102.6228 cm^3
• 极化性: 38.10973 Å^3
• 极化表面积: 112.39 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: 2
• Log P: -0.44
• LOG S: -2.9
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3