methyl (3aR,6aR)-2-[(2-hydroxyphenyl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase编号: 749741
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1c(O)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)Cc1ccccc1O
• InChI: InChI=1S/C19H22N4O3/c1-26-17(25)19-12-22(9-14-5-2-3-6-16(14)24)10-15(19)11-23(13-19)18-20-7-4-8-21-18/h2-8,15,24H,9-13H2,1H3/t15-,19-/m1/s1
• InChIKey: WIXLKBHCUJZETE-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aR,6aR)-2-[(2-hydroxyphenyl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC传统名: methyl (3aR,6aR)-2-[(2-hydroxyphenyl)methyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
• 别名: methyl (3aR*,6aR*)-2-(2-hydroxybenzyl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.26544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5528767
• LogD (pH = 7.4): -0.012735588
• Log P: 0.7461615
• 摩尔折射率: 98.1291 cm^3
• 极化性: 37.296833 Å^3
• 极化表面积: 78.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.19
• 极化表面积: 78.79 Å^2