N-[(3S,4R)-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 670601
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H22N4O3/c1-8(2)11-6-18(7-12(11)15-9(3)19)5-10-4-13(20)17-14(21)16-10/h4,8,11-12H,5-7H2,1-3H3,(H,15,19)(H2,16,17,20,21)/t11-,12+/m0/s1
• InChIKey: VNVZMNHORQSOKT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-isopropylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.692818
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.843375
• LogD (pH = 7.4): -1.1917628
• Log P: -0.81040573
• 摩尔折射率: 78.5851 cm^3
• 极化性: 30.02296 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -2.84
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4