2-{1'-[(2-chlorophenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 336195
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1ccccc1Cl
• InChI: InChI=1S/C20H20ClN3O2/c21-16-7-3-1-5-14(16)11-23-10-9-20(13-23)15-6-2-4-8-17(15)24(19(20)26)12-18(22)25/h1-8H,9-13H2,(H2,22,25)
• InChIKey: LCADSGFLSQHCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0902207
• LogD (pH = 7.4): 0.5894488
• Log P: 1.9891179
• 摩尔折射率: 100.8704 cm^3
• 极化性: 38.99276 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4