(3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(pyridin-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 622018
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CCc1cnccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1cccnc1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-2-8-20-11-18(17(24)25)12-21(10-14(18)16(20)23)15(22)6-5-13-4-3-7-19-9-13/h2-4,7,9,14H,1,5-6,8,10-12H2,(H,24,25)/t14-,18+/m0/s1
• InChIKey: KTEXHWBPSQDBMY-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(pyridin-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(pyridin-3-yl)propanoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-1-oxo-5-(3-pyridin-3-ylpropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9261599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6356955
• LogD (pH = 7.4): -3.2523813
• Log P: -1.1009698
• 摩尔折射率: 89.9308 cm^3
• 极化性: 34.656315 Å^3
• 极化表面积: 90.81 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: 0.69
• LOG S: -0.99
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6