(3aR,6aR)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 610104
• 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)c3n[nH]c4c3CCC4)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1n[nH]c2c1CCC2)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-25-6-5-20-7-11-8-21(10-17(11,9-20)16(23)24)15(22)14-12-3-2-4-13(12)18-19-14/h11H,2-10H2,1H3,(H,18,19)(H,23,24)/t11-,17-/m1/s1
• InChIKey: CUJXXLAVJVCRJD-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-methoxyethyl)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0770512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7886293
• LogD (pH = 7.4): -2.792605
• Log P: -2.787848
• 摩尔折射率: 91.871 cm^3
• 极化性: 34.41532 Å^3
• 极化表面积: 98.76 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: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.27
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5