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

• ChemBase编号: 748082
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)c1cc(C(=O)NC2CC2)ccn1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nccc(c1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-2-7-22-10-19(18(26)27)11-23(9-14(19)17(22)25)15-8-12(5-6-20-15)16(24)21-13-3-4-13/h2,5-6,8,13-14H,1,3-4,7,9-11H2,(H,21,24)(H,26,27)/t14-,19+/m0/s1
• InChIKey: CRRSZVVYTVMVGB-IFXJQAMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6613762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4482381
• LogD (pH = 7.4): -2.9432905
• Log P: -0.77807075
• 摩尔折射率: 98.335 cm^3
• 极化性: 36.72551 Å^3
• 极化表面积: 102.84 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: 2
• Log P: -1.96
• LOG S: -1.54
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 6