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

• ChemBase编号: 760662
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1c(nccc1)N)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C19H21N5O2/c20-16(25)11-24-15-6-2-1-5-14(15)19(18(24)26)7-9-23(12-19)10-13-4-3-8-22-17(13)21/h1-6,8H,7,9-12H2,(H2,20,25)(H2,21,22)
• InChIKey: INNDEGKBSAZCSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.587977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2503445
• LogD (pH = 7.4): -1.5522187
• Log P: -0.067067705
• 摩尔折射率: 98.9226 cm^3
• 极化性: 37.368916 Å^3
• 极化表面积: 105.55 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: 2
• Log P: 0.07
• LOG S: -3.13
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 4