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

• ChemBase编号: 399703
• 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)c3[nH]nc(c3)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-11-6-14(19-18-11)15(22)21-8-12-7-20(13-2-4-25-5-3-13)9-17(12,10-21)16(23)24/h6,12-13H,2-5,7-10H2,1H3,(H,18,19)(H,23,24)/t12-,17-/m1/s1
• InChIKey: WQMPAAIYKATKQU-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(3-methyl-1H-pyrazole-5-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(5-methyl-2H-pyrazole-3-carbonyl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(3-methyl-1H-pyrazol-5-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: 3.096937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8874876
• LogD (pH = 7.4): -3.8876083
• Log P: -3.8865316
• 摩尔折射率: 91.2313 cm^3
• 极化性: 34.486156 Å^3
• 极化表面积: 98.76 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: 2
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3