1'-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 676882
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C19H20N4O3/c24-15-9-19(26-16-4-2-1-3-13(15)16)5-7-23(12-19)18(25)14-11-22-8-6-20-10-17(22)21-14/h1-4,11,20H,5-10,12H2
• InChIKey: LNSMVUYOLMHZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.526723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8752599
• LogD (pH = 7.4): 0.17342965
• Log P: 0.23429441
• 摩尔折射率: 94.5668 cm^3
• 极化性: 36.172 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 1