(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methyl-1H-pyrrole-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 424257
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(ccc3)C)C1)CN(C2)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: Cc1noc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccn1C)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-12-6-14(26-19-12)9-21-7-13-8-22(11-18(13,10-21)17(24)25)16(23)15-4-3-5-20(15)2/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: BMVIHUGWEDPFMC-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methyl-1H-pyrrole-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3-methylisoxazol-5-yl)methyl]-5-[(1-methyl-1H-pyrrol-2-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4506204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8341732
• LogD (pH = 7.4): -2.8573143
• Log P: -2.8327343
• 摩尔折射率: 94.656 cm^3
• 极化性: 35.38102 Å^3
• 极化表面积: 91.81 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: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.05
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4