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

• ChemBase编号: 727509
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1n(ccn1)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-21-9-7-20-16(21)11-22-8-6-18(12-22)13-4-2-3-5-14(13)23(17(18)25)10-15(19)24/h2-5,7,9H,6,8,10-12H2,1H3,(H2,19,24)
• InChIKey: FVNLVAWHHQBRMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.680578
• LogD (pH = 7.4): -1.0340765
• Log P: -0.43655437
• 摩尔折射率: 93.2441 cm^3
• 极化性: 35.71112 Å^3
• 极化表面积: 84.46 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: 0.19
• LOG S: -3.15
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4