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

• ChemBase编号: 435897
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC2(C1)C(=O)N(c1c2cccc1)CC(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-27-16-6-4-5-15(11-16)12-23-10-9-21(14-23)17-7-2-3-8-18(17)24(20(21)26)13-19(22)25/h2-8,11H,9-10,12-14H2,1H3,(H2,22,25)
• InChIKey: YSQRXOBYXHFKFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.678005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0833993
• LogD (pH = 7.4): -0.62882805
• Log P: 1.2274019
• 摩尔折射率: 102.5288 cm^3
• 极化性: 39.638435 Å^3
• 极化表面积: 75.87 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: 1.59
• LOG S: -3.22
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5