(3aR,6aR)-2-[(2-phenylethyl)carbamoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 741216
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@]12([C@@H](CN(C1)C(=O)NCCc1ccccc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-10-21-11-16-12-22(14-19(16,13-21)17(23)24)18(25)20-9-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2,(H,20,25)(H,23,24)/t16-,19-/m1/s1
• InChIKey: QMMPFUJCXPLIJY-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(2-phenylethyl)carbamoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(2-phenylethyl)carbamoyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-{[(2-phenylethyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3754563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4227922
• LogD (pH = 7.4): -1.428953
• Log P: -1.4211962
• 摩尔折射率: 96.0326 cm^3
• 极化性: 36.95712 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.94
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6