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

• ChemBase编号: 563473
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)CCc1ccncc1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H22N4O3/c22-18(26)13-25-17-4-2-1-3-16(17)21(20(25)28)9-12-24(14-21)19(27)6-5-15-7-10-23-11-8-15/h1-4,7-8,10-11H,5-6,9,12-14H2,(H2,22,26)
• InChIKey: DXDRFKXXWMLWPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16783528
• LogD (pH = 7.4): -0.05301055
• Log P: -0.05126958
• 摩尔折射率: 102.8902 cm^3
• 极化性: 39.6061 Å^3
• 极化表面积: 96.6 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: 0.56
• LOG S: -1.14
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 5