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

• ChemBase编号: 640890
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C1CC(NC(C1)(C)C)(C)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C1CC(C)(C)NC(C1)(C)C)C(=O)O
• InChI: InChI=1S/C19H31N3O3/c1-6-7-21-11-19(16(24)25)12-22(10-14(19)15(21)23)13-8-17(2,3)20-18(4,5)9-13/h6,13-14,20H,1,7-12H2,2-5H3,(H,24,25)/t14-,19+/m0/s1
• InChIKey: HXOFDHOGLHGHPR-IFXJQAMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5853593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1135845
• LogD (pH = 7.4): -3.5184648
• Log P: -2.1858485
• 摩尔折射率: 96.764 cm^3
• 极化性: 38.07644 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.16
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4