3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 734896
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C21H21N3O3/c1-14-6-3-10-19-22-13-17(21(26)24(14)19)20(25)23-11-5-9-18(23)15-7-4-8-16(12-15)27-2/h3-4,6-8,10,12-13,18H,5,9,11H2,1-2H3
• InChIKey: AIJIEERQEMFVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0001576
• LogD (pH = 7.4): 2.000158
• Log P: 2.000158
• 摩尔折射率: 104.7251 cm^3
• 极化性: 38.86135 Å^3
• 极化表面积: 62.21 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: 1.87
• LOG S: -3.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3