methyl (2S)-2-{[2-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]formamido}-2-phenylacetate

• ChemBase编号: 469803
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: C1(=O)N(c2c(C(=O)N[C@H](C(=O)OC)c3ccccc3)cccc2)CCC(=O)N1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C20H19N3O5/c1-28-19(26)17(13-7-3-2-4-8-13)22-18(25)14-9-5-6-10-15(14)23-12-11-16(24)21-20(23)27/h2-10,17H,11-12H2,1H3,(H,22,25)(H,21,24,27)/t17-/m0/s1
• InChIKey: WPQVPELXUZTTDM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[2-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[2-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]formamido}-2-phenylacetate
• 别名: methyl (2S)-{[2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzoyl]amino}(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.123768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3030488
• LogD (pH = 7.4): 1.3029689
• Log P: 1.3030499
• 摩尔折射率: 99.6065 cm^3
• 极化性: 38.14412 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6