(3aR,6aR)-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 554643
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@]2([C@@H](C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)Cc1c(C)n(n(c1=O)c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C22H28N4O3/c1-4-10-24-11-17-12-25(15-22(17,14-24)21(28)29)13-19-16(2)23(3)26(20(19)27)18-8-6-5-7-9-18/h4-9,17H,1,10-15H2,2-3H3,(H,28,29)/t17-,22-/m1/s1
• InChIKey: BJUCWGDOCLKIFZ-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.580335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7032125
• LogD (pH = 7.4): -2.0611727
• Log P: -1.742727
• 摩尔折射率: 113.1077 cm^3
• 极化性: 43.020367 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.46
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 6