(3S,4R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 521605
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H19N3O5/c1-19-14(8-15(22)20(2)18(19)26)16(23)21-9-12(13(10-21)17(24)25)11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: BRVVZWUWRBPZRQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.034999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3325928
• LogD (pH = 7.4): -2.9953327
• Log P: 0.14332339
• 摩尔折射率: 92.8771 cm^3
• 极化性: 34.964558 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.65
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 3