methyl (1R,3S,3aR,6aS)-3-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 542993
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1cc(c(c(c1)CC=C)O)OC)C(=O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)[C@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)C(=O)OC
• InChI: InChI=1S/C19H22N2O6/c1-5-6-9-7-10(8-11(26-3)16(9)22)14-12-13(15(20-14)19(25)27-4)18(24)21(2)17(12)23/h5,7-8,12-15,20,22H,1,6H2,2-4H3/t12-,13+,14-,15-/m1/s1
• InChIKey: YCRSZSMTESSPQD-LXTVHRRPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(3-allyl-4-hydroxy-5-methoxyphenyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.735501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43704712
• LogD (pH = 7.4): 0.8455216
• Log P: 0.8563184
• 摩尔折射率: 95.6605 cm^3
• 极化性: 37.49104 Å^3
• 极化表面积: 105.17 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: 0.69
• LOG S: -2.52
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6