(3S,4S)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 376001
• 分子式: C14H19N3O5
• 平均质量: 309.31776
• 单一同位素质量: 309.13247072
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H19N3O5/c1-8(2)9-5-17(6-10(9)13(20)21)12(19)7-16-4-3-11(18)15-14(16)22/h3-4,8-10H,5-7H2,1-2H3,(H,20,21)(H,15,18,22)/t9-,10+/m0/s1
• InChIKey: HGJXKCQZXICPFZ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.296648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8599161
• LogD (pH = 7.4): -3.5995698
• Log P: -0.6322121
• 摩尔折射率: 75.8143 cm^3
• 极化性: 29.131552 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.42
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4