1'-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 726678
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C20H20N2O4/c1-12-9-13(2)21-18(24)17(12)19(25)22-8-7-20(11-22)10-15(23)14-5-3-4-6-16(14)26-20/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: VVSYLTALHAXCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.03254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70195633
• LogD (pH = 7.4): 0.70186824
• Log P: 0.70195794
• 摩尔折射率: 97.3878 cm^3
• 极化性: 36.608757 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.09
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 1