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

• ChemBase编号: 399460
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N[C@H]1C[C@@H](C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)[C@H]1CC[C@H](C1)NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O4/c24-17(15-12-20-16-3-1-2-6-23(16)19(15)26)21-14-5-4-13(11-14)18(25)22-7-9-27-10-8-22/h1-3,6,12-14H,4-5,7-11H2,(H,21,24)/t13-,14+/m0/s1
• InChIKey: HCDOOMVLOIGKJL-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45860246
• LogD (pH = 7.4): -0.45860177
• Log P: -0.45860174
• 摩尔折射率: 99.0655 cm^3
• 极化性: 37.199543 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.49
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3