1'-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 465254
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H22N2O4/c1-15-5-4-8-20(26)23(15)11-9-19(25)22-12-10-21(14-22)13-17(24)16-6-2-3-7-18(16)27-21/h2-8H,9-14H2,1H3
• InChIKey: XOTNBZFEJZWJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.531883
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8100256
• LogD (pH = 7.4): 0.8100254
• Log P: 0.8100257
• 摩尔折射率: 102.7122 cm^3
• 极化性: 38.445377 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.64
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 3