2-{1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 503530
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N)C
• InChI: InChI=1S/C20H25N5O2/c1-3-24-11-15(14(2)22-24)10-23-9-8-20(13-23)16-6-4-5-7-17(16)25(19(20)27)12-18(21)26/h4-7,11H,3,8-10,12-13H2,1-2H3,(H2,21,26)
• InChIKey: XNJFAYRPCIQOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-[1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.585136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.913912
• LogD (pH = 7.4): -1.3338236
• Log P: 0.3011113
• 摩尔折射率: 114.3091 cm^3
• 极化性: 39.30033 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.4
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5