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

• ChemBase编号: 498298
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)C1CCN(CC1)CC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C1CCN(CC1)CC)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-3-7-19-11-17(16(22)23)12-20(10-14(17)15(19)21)13-5-8-18(4-2)9-6-13/h3,13-14H,1,4-12H2,2H3,(H,22,23)/t14-,17+/m0/s1
• InChIKey: GXKUOMKCOZRFTA-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.358878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7390494
• LogD (pH = 7.4): -3.136373
• Log P: -2.840616
• 摩尔折射率: 88.6933 cm^3
• 极化性: 34.40119 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.98
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5