N-[(1R,3S)-3-{[(3-fluorophenyl)methyl]carbamoyl}cyclopentyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 459281
• 分子式: C18H19FN4O4
• 平均质量: 374.3662632
• 单一同位素质量: 374.13903333
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N[C@H]1C[C@@H](C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)[C@H]1CC[C@H](C1)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H19FN4O4/c19-12-3-1-2-10(6-12)9-20-16(25)11-4-5-13(7-11)21-17(26)14-8-15(24)23-18(27)22-14/h1-3,6,8,11,13H,4-5,7,9H2,(H,20,25)(H,21,26)(H2,22,23,24,27)/t11-,13+/m0/s1
• InChIKey: NEECIPQLWSPVBT-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[(3-fluorophenyl)methyl]carbamoyl}cyclopentyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[(3-fluorophenyl)methyl]carbamoyl}cyclopentyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-((1R*,3S*)-3-{[(3-fluorobenzyl)amino]carbonyl}cyclopentyl)-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.818331
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.050216958
• LogD (pH = 7.4): 0.034345847
• Log P: 0.05042384
• 摩尔折射率: 94.1945 cm^3
• 极化性: 35.381165 Å^3
• 极化表面积: 116.4 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: 4
• Log P: -0.63
• LOG S: -2.7
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 5