2-{1'-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 496919
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-6-7-14(25-13)10-21-9-8-19(12-21)15-4-2-3-5-16(15)22(18(19)24)11-17(20)23/h2-7H,8-12H2,1H3,(H2,20,23)
• InChIKey: GJRVHDPIHUPTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{1'-[(5-methylthiophen-2-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-[1'-[(5-methyl-2-thienyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.744256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4854238
• LogD (pH = 7.4): -0.37309098
• Log P: 1.9438154
• 摩尔折射率: 98.0118 cm^3
• 极化性: 37.54358 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: 1.81
• LOG S: -3.34
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4