methyl (1R,3S,3aR,6aS)-3-(3-chloro-5-fluoro-4-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 580651
• 分子式: C17H18ClFN2O5
• 平均质量: 384.7866232
• 单一同位素质量: 384.08882759
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C17H18ClFN2O5/c1-17(16(24)26-4)11-10(14(22)21(2)15(11)23)12(20-17)7-5-8(18)13(25-3)9(19)6-7/h5-6,10-12,20H,1-4H3/t10-,11-,12-,17-/m1/s1
• InChIKey: FQHLSALZRMTCDD-BDBYMAIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8889133
• LogD (pH = 7.4): 1.2340472
• Log P: 1.2408255
• 摩尔折射率: 89.1268 cm^3
• 极化性: 35.158623 Å^3
• 极化表面积: 84.94 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: 1.54
• LOG S: -3.32
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4