N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 318898
• 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)cccc2)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-20(16-13-22-19-11-4-5-12-24(19)21(16)26)23-17-9-6-10-18(17)27-14-15-7-2-1-3-8-15/h1-5,7-8,11-13,17-18H,6,9-10,14H2,(H,23,25)/t17-,18-/m1/s1
• InChIKey: JEPYYTGNNAGMGK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.428162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1894403
• LogD (pH = 7.4): 2.1894403
• Log P: 2.1894407
• 摩尔折射率: 102.8608 cm^3
• 极化性: 38.876965 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5