(3aR,6aR)-2-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 387045
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1C[C@]2([C@@H](C1)CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C18H22N4O4/c1-20-7-12-4-2-3-5-14(12)22(17(20)26)9-15(23)21-8-13-6-19-10-18(13,11-21)16(24)25/h2-5,13,19H,6-11H2,1H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: FKJPVKLFANMOFD-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(3-methyl-2-oxo-3,4-dihydro-1(2H)-quinazolinyl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8338723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5399961
• LogD (pH = 7.4): -3.5393052
• Log P: -3.5392735
• 摩尔折射率: 93.1367 cm^3
• 极化性: 35.887657 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.35
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3