methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-3-(5-methyl-1-propyl-1H-pyrazol-4-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 419349
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(n(nc1)CCC)C)(C(=O)OC)CO
• Canonical SMILES: CCCn1ncc(c1C)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CO)C(=O)OC
• InChI: InChI=1S/C17H24N4O5/c1-5-6-21-9(2)10(7-18-21)13-11-12(15(24)20(3)14(11)23)17(8-22,19-13)16(25)26-4/h7,11-13,19,22H,5-6,8H2,1-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: ZVZFKPOTKSQAJC-HPTBWKMGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-3-(5-methyl-1-propyl-1H-pyrazol-4-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-3-(5-methyl-1-propylpyrazol-4-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-1-(hydroxymethyl)-5-methyl-3-(5-methyl-1-propyl-1H-pyrazol-4-yl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.910863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0269914
• LogD (pH = 7.4): -0.89045876
• Log P: -0.8884081
• 摩尔折射率: 102.5118 cm^3
• 极化性: 35.62085 Å^3
• 极化表面积: 113.76 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: 7
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.49
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6