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

• ChemBase编号: 657002
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1c(n(nc1C)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C20H32N4O3/c1-4-24-15(3)18(14(2)21-24)11-22-9-16-10-23(17-5-7-27-8-6-17)13-20(16,12-22)19(25)26/h16-17H,4-13H2,1-3H3,(H,25,26)/t16-,20-/m0/s1
• InChIKey: BTBKZJBUPXENNA-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8620226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6186185
• LogD (pH = 7.4): -2.926955
• Log P: -2.4917827
• 摩尔折射率: 116.139 cm^3
• 极化性: 40.28974 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 2.93
• LOG S: -6.52
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5