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

• ChemBase编号: 853604
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@H]2C(=O)OC)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)[C@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)C(=O)OC
• InChI: InChI=1S/C19H24N2O5/c1-4-5-10-26-12-8-6-11(7-9-12)15-13-14(16(20-15)19(24)25-3)18(23)21(2)17(13)22/h6-9,13-16,20H,4-5,10H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: LXIYTYXRRLKTQH-QKPAOTATSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(4-butoxyphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(4-butoxyphenyl)-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(4-butoxyphenyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.085806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8721005
• LogD (pH = 7.4): 1.373017
• Log P: 1.385212
• 摩尔折射率: 93.2659 cm^3
• 极化性: 37.09822 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.53
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7