methyl (2S,4R)-1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 829690
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1c(C)cc(nc1=O)C)O
• InChI: InChI=1S/C15H21N3O5/c1-9-6-10(2)17(15(22)16-9)5-4-13(20)18-8-11(19)7-12(18)14(21)23-3/h6,11-12,19H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: HUZRSYRLVRVVNY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5152438
• LogD (pH = 7.4): -1.5152435
• Log P: -1.5152435
• 摩尔折射率: 82.1286 cm^3
• 极化性: 31.319609 Å^3
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.6
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5