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

• ChemBase编号: 491088
• 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(C(=O)c3c(N(C)C)cccc3)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1N(C)C)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-4-9-21-10-14-11-22(13-19(14,12-21)18(24)25)17(23)15-7-5-6-8-16(15)20(2)3/h4-8,14H,1,9-13H2,2-3H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: RPGHPWCUCCIMJW-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.513148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3648562
• LogD (pH = 7.4): -1.3693908
• Log P: -1.3624638
• 摩尔折射率: 98.1907 cm^3
• 极化性: 36.746933 Å^3
• 极化表面积: 64.09 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: 0.98
• LOG S: -2.54
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5