methyl (2S,4S)-1-methyl-4-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 633440
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: N1=C(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)CCC(=O)N1C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C13H20N4O4/c1-16-7-8(6-10(16)13(20)21-3)14-12(19)9-4-5-11(18)17(2)15-9/h8,10H,4-7H2,1-3H3,(H,14,19)/t8-,10-/m0/s1
• InChIKey: HDYWZNOEOMQYRX-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.783372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5291597
• LogD (pH = 7.4): -1.0316623
• Log P: -1.0196159
• 摩尔折射率: 73.9626 cm^3
• 极化性: 28.773832 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.85
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 4