(3aS,6aS)-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 491982
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H27N3O5/c1-26-17-7-20-14(6-16(17)23)10-21-8-13-9-22(15-2-4-27-5-3-15)12-19(13,11-21)18(24)25/h6-7,13,15H,2-5,8-12H2,1H3,(H,20,23)(H,24,25)/t13-,19-/m0/s1
• InChIKey: WPVWWUNXGNXSGI-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1107717
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.6446648
• LogD (pH = 7.4): -3.2096977
• Log P: -3.2038646
• 摩尔折射率: 98.5108 cm^3
• 极化性: 38.619713 Å^3
• 极化表面积: 95.36 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: 8
• 质子供体: 2
• Log P: 0.15
• LOG S: -4.15
• 极化表面积: 95.36 Å^2
• 可自由旋转的化学键: 5