methyl (2S)-2-cyclopropyl-2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]acetate

• ChemBase编号: 769730
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](C1CC1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H21N3O4/c1-9-8-10(2)18(15(21)16-9)7-6-12(19)17-13(11-4-5-11)14(20)22-3/h8,11,13H,4-7H2,1-3H3,(H,17,19)/t13-/m0/s1
• InChIKey: AHMGYENWPBXSLT-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-cyclopropyl-2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]acetate
• IUPAC传统名: methyl (2S)-2-cyclopropyl-2-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamido]acetate
• 别名: methyl (2S)-cyclopropyl{[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 12.329407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2164425
• LogD (pH = 7.4): -0.21644667
• Log P: -0.21644214
• 摩尔折射率: 80.315 cm^3
• 极化性: 30.647821 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.0
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 7