(3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 758054
• 分子式: C18H19N3O6
• 平均质量: 373.35996
• 单一同位素质量: 373.12738534
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N3O6/c1-20-7-14(15(22)19-18(20)26)16(23)21-8-12(13(9-21)17(24)25)10-4-3-5-11(6-10)27-2/h3-7,12-13H,8-9H2,1-2H3,(H,24,25)(H,19,22,26)/t12-,13+/m0/s1
• InChIKey: LHVYWHOZRWCLEE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9700403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8168161
• LogD (pH = 7.4): -3.4656518
• Log P: -0.27840737
• 摩尔折射率: 93.2126 cm^3
• 极化性: 35.689877 Å^3
• 极化表面积: 116.25 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.64
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 4