2-[1'-(5-methoxyfuran-2-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 768737
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1oc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC2(C1)C(=O)N(c1c2cccc1)CC(=O)N
• InChI: InChI=1S/C19H19N3O5/c1-26-16-7-6-14(27-16)17(24)21-9-8-19(11-21)12-4-2-3-5-13(12)22(18(19)25)10-15(20)23/h2-7H,8-11H2,1H3,(H2,20,23)
• InChIKey: IFKQQZHIDRHSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1'-(5-methoxyfuran-2-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[1'-(5-methoxyfuran-2-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[1'-(5-methoxy-2-furoyl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.217285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2664648
• LogD (pH = 7.4): -0.2664648
• Log P: -0.2664648
• 摩尔折射率: 94.5021 cm^3
• 极化性: 36.08517 Å^3

Provided by Chembridge

• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.94