(3aR,6aR)-2-cyclopropanecarbonyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 712675
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)C/C(=C/c1ccccc1)/C)C(=O)O
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-15(9-16-5-3-2-4-6-16)10-22-11-18-12-23(19(24)17-7-8-17)14-21(18,13-22)20(25)26/h2-6,9,17-18H,7-8,10-14H2,1H3,(H,25,26)/b15-9+/t18-,21-/m1/s1
• InChIKey: AEQUVNGOEPLDPY-WEVIWRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4237325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70118064
• LogD (pH = 7.4): -0.7025701
• Log P: -0.69924504
• 摩尔折射率: 100.5413 cm^3
• 极化性: 38.842896 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5