(3aR,6aR)-2-cyclopropanecarbonyl-5-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 463880
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1ccc(C#CCO)cc1)C(=O)O
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c24-9-1-2-15-3-5-16(6-4-15)10-22-11-18-12-23(19(25)17-7-8-17)14-21(18,13-22)20(26)27/h3-6,17-18,24H,7-14H2,(H,26,27)/t18-,21-/m1/s1
• InChIKey: PAEHVBORZWBWDC-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-5-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-5-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1965036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.847091
• LogD (pH = 7.4): -1.8506634
• Log P: -1.8460175
• 摩尔折射率: 98.3885 cm^3
• 极化性: 38.542385 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6