(3aS,6aS)-2-(2-methoxyethyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 444297
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(n[nH]c1)c1ccccc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]nc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-27-8-7-23-11-17-12-24(14-20(17,13-23)19(25)26)10-16-9-21-22-18(16)15-5-3-2-4-6-15/h2-6,9,17H,7-8,10-14H2,1H3,(H,21,22)(H,25,26)/t17-,20-/m1/s1
• InChIKey: IKKVAVMFDCDFHC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-methoxyethyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-methoxyethyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-methoxyethyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.668323
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4121728
• LogD (pH = 7.4): -1.7186054
• Log P: -1.3096685
• 摩尔折射率: 103.7654 cm^3
• 极化性: 41.134087 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.43
• LOG S: -5.19
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7