N-[(3S,4R)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 632854
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-12-3-5-14(6-4-12)15-9-23(10-16(15)20-13(2)24)18(26)11-22-8-7-17(25)21-19(22)27/h3-8,15-16H,9-11H2,1-2H3,(H,20,24)(H,21,25,27)/t15-,16+/m0/s1
• InChIKey: IMSWDABUZBPAIR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.746825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4166329
• LogD (pH = 7.4): -0.418536
• Log P: -0.4166085
• 摩尔折射率: 98.079 cm^3
• 极化性: 37.386967 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.17
• LOG S: -3.36
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 4