methyl (2S,4R)-4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 779100
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: C1(=O)N(c2c(C(=O)N[C@@H]3C[C@H](N(C3)C)C(=O)OC)cccc2)CCC(=O)N1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C18H22N4O5/c1-21-10-11(9-14(21)17(25)27-2)19-16(24)12-5-3-4-6-13(12)22-8-7-15(23)20-18(22)26/h3-6,11,14H,7-10H2,1-2H3,(H,19,24)(H,20,23,26)/t11-,14+/m1/s1
• InChIKey: SOZCVAZZWKFKOH-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.123816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89806235
• LogD (pH = 7.4): -0.4642686
• Log P: -0.45457682
• 摩尔折射率: 95.5796 cm^3
• 极化性: 36.765873 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.34
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5