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

• ChemBase编号: 596287
• 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(C(=O)c3ncccc3C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ncccc1C)C1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-13-3-2-6-20-16(13)17(23)22-10-14-9-21(15-4-7-26-8-5-15)11-19(14,12-22)18(24)25/h2-3,6,14-15H,4-5,7-12H2,1H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: UKOUITIEKILGAE-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(3-methylpyridine-2-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(3-methylpyridine-2-carbonyl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(3-methylpyridin-2-yl)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: 3.0921268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.561378
• LogD (pH = 7.4): -2.5600593
• Log P: -2.560037
• 摩尔折射率: 95.5872 cm^3
• 极化性: 36.731693 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