(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 564862
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H19N3O5/c1-17-13(20)9(5-16-15(17)23)4-12(19)18-6-10(8-2-3-8)11(7-18)14(21)22/h5,8,10-11H,2-4,6-7H2,1H3,(H,16,23)(H,21,22)/t10-,11+/m0/s1
• InChIKey: KAAVGDRQMHWLDN-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0896363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.477686
• LogD (pH = 7.4): -4.1597676
• Log P: -1.0540439
• 摩尔折射率: 78.551 cm^3
• 极化性: 30.247278 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: 0.28
• LOG S: -3.09
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4