N-[(3S)-1-({4-[4-(furan-3-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 323474
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN2C[C@@H](NC(=O)C)CC2)cc1)c1cocc1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cocc1
• InChI: InChI=1S/C21H22N4O3/c1-14(26)22-18-6-8-25(12-18)11-15-2-4-16(5-3-15)21-23-19(10-20(27)24-21)17-7-9-28-13-17/h2-5,7,9-10,13,18H,6,8,11-12H2,1H3,(H,22,26)(H,23,24,27)/t18-/m0/s1
• InChIKey: SSVKWSCWVHDONE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-({4-[4-(furan-3-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-({4-[4-(furan-3-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-((3S)-1-{4-[4-(3-furyl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.086052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8288342
• LogD (pH = 7.4): -0.06744343
• Log P: 0.41025838
• 摩尔折射率: 106.7196 cm^3
• 极化性: 40.07232 Å^3
• 极化表面积: 86.94 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.01
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5