2-[2-oxo-1'-(pyridin-4-ylmethyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 342432
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(CC2)Cc1ccncc1
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O2/c20-17(24)12-23-16-4-2-1-3-15(16)19(18(23)25)7-10-22(13-19)11-14-5-8-21-9-6-14/h1-6,8-9H,7,10-13H2,(H2,20,24)
• InChIKey: TWYYADBLAQOFGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-1'-(pyridin-4-ylmethyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[2-oxo-1'-(pyridin-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[2-oxo-1'-(4-pyridinylmethyl)spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.617251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0775025
• LogD (pH = 7.4): -1.5230986
• Log P: 0.16740072
• 摩尔折射率: 93.9087 cm^3
• 极化性: 36.222477 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.82
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4