(3aR,6aR)-2-(1-methyl-1H-pyrazole-3-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 816996
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [C@]12([C@@H](CN(C(=O)c3nn(cc3)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cn1ccc(n1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-19-5-2-14(18-19)15(22)21-9-12-8-20(13-3-6-25-7-4-13)10-17(12,11-21)16(23)24/h2,5,12-13H,3-4,6-11H2,1H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: HWCATYWWCAIUHF-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(1-methyl-1H-pyrazole-3-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(1-methylpyrazole-3-carbonyl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-methyl-1H-pyrazol-3-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: 3.0489974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4291236
• LogD (pH = 7.4): -3.4279513
• Log P: -3.4279232
• 摩尔折射率: 101.6063 cm^3
• 极化性: 34.488033 Å^3
• 极化表面积: 87.9 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: -0.09
• LOG S: -2.97
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3