methyl (1R,3S,3aR,6aS)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 394519
• 分子式: C18H21ClN2O6
• 平均质量: 396.82214
• 单一同位素质量: 396.10881408
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1c(c(c(cc1)OC)O)Cl
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1Cl)O)OC
• InChI: InChI=1S/C18H21ClN2O6/c1-5-18(17(25)27-4)11-10(15(23)21(2)16(11)24)13(20-18)8-6-7-9(26-3)14(22)12(8)19/h6-7,10-11,13,20,22H,5H2,1-4H3/t10-,11-,13-,18-/m1/s1
• InChIKey: COPLMYCYIFUCEZ-RDTWTUCRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-ethyl-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-ethyl-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 8.411463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.175228
• LogD (pH = 7.4): 1.2748811
• Log P: 1.3170806
• 摩尔折射率: 95.4153 cm^3
• 极化性: 37.871014 Å^3
• 极化表面积: 105.17 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: 2
• Log P: 1.32
• LOG S: -3.22
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5