methyl (1R,3S,3aR,6aS)-3-(3-fluoro-2-hydroxyphenyl)-1-(1H-imidazol-4-ylmethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 498664
• 分子式: C19H19FN4O5
• 平均质量: 402.3763632
• 单一同位素质量: 402.13394795
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@]1(C(=O)OC)Cc1nc[nH]c1)c1c(c(F)ccc1)O
• Canonical SMILES: COC(=O)[C@]1(Cc2c[nH]cn2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1O)F
• InChI: InChI=1S/C19H19FN4O5/c1-24-16(26)12-13(17(24)27)19(18(28)29-2,6-9-7-21-8-22-9)23-14(12)10-4-3-5-11(20)15(10)25/h3-5,7-8,12-14,23,25H,6H2,1-2H3,(H,21,22)/t12-,13-,14-,19-/m1/s1
• InChIKey: KZWZOZDKCVGGBS-QGDIXAPHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(3-fluoro-2-hydroxyphenyl)-1-(1H-imidazol-4-ylmethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(3-fluoro-2-hydroxyphenyl)-1-(1H-imidazol-4-ylmethyl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(3-fluoro-2-hydroxyphenyl)-1-(1H-imidazol-4-ylmethyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 7.700219
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4668553
• LogD (pH = 7.4): -0.23023884
• Log P: -0.22620271
• 摩尔折射率: 96.8357 cm^3
• 极化性: 37.715717 Å^3
• 极化表面积: 124.62 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: 7
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.48
• 极化表面积: 124.62 Å^2
• 可自由旋转的化学键: 5