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

• ChemBase编号: 712425
• 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](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H22N4O3/c1-3-4-10-6-18(8-12(10)15-9(2)19)7-11-5-13(20)17-14(21)16-11/h5,10,12H,3-4,6-8H2,1-2H3,(H,15,19)(H2,16,17,20,21)/t10-,12-/m1/s1
• InChIKey: KHCXYBMTMFZYFV-ZYHUDNBSSA-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-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.691599
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5392573
• LogD (pH = 7.4): -0.9520141
• Log P: -0.6528562
• 摩尔折射率: 78.6375 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.68
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5