(3aR,6aR)-2-(6-methylpyridine-2-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 820494
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1nc(ccc1)C)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-13-3-2-4-16(20-13)17(23)22-10-14-9-21(15-5-7-26-8-6-15)11-19(14,12-22)18(24)25/h2-4,14-15H,5-12H2,1H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: YAPYWXMFNRWPAJ-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.101598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9434705
• LogD (pH = 7.4): -2.9421124
• Log P: -2.94209
• 摩尔折射率: 95.1375 cm^3
• 极化性: 36.731125 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3