2-[2-oxo-1'-(thiophene-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 509446
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1cscc1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C18H17N3O3S/c19-15(22)9-21-14-4-2-1-3-13(14)18(17(21)24)6-7-20(11-18)16(23)12-5-8-25-10-12/h1-5,8,10H,6-7,9,11H2,(H2,19,22)
• InChIKey: WEJHRXGKOVQWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-1'-(thiophene-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[2-oxo-1'-(thiophene-3-carbonyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[2-oxo-1'-(3-thienylcarbonyl)spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.315719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5221107
• LogD (pH = 7.4): 0.52211076
• Log P: 0.52211076
• 摩尔折射率: 93.5005 cm^3
• 极化性: 35.3143 Å^3
• 极化表面积: 83.71 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: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.35
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3