(2S,4S)-4-amino-N,N-diethyl-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 639519
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)N)CC
• InChI: InChI=1S/C16H25N5O4/c1-4-20(5-2)15(24)12-6-10(17)8-21(12)13(22)7-11-9(3)18-16(25)19-14(11)23/h10,12H,4-8,17H2,1-3H3,(H2,18,19,23,25)/t10-,12-/m0/s1
• InChIKey: WVMHHESKGVGSPO-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.003677
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.2372913
• LogD (pH = 7.4): -4.036006
• Log P: -2.6820846
• 摩尔折射率: 91.4866 cm^3
• 极化性: 34.96273 Å^3
• 极化表面积: 124.84 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: 5
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.38
• 极化表面积: 132.36 Å^2
• 可自由旋转的化学键: 5