(3aS,7aR)-5-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 489223
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [C@]12(CN(C(=O)Cn3c(=O)c4c(nc3)cccc4)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cn1cnc2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-21-7-6-13-8-22(11-19(13,10-21)18(26)27)16(24)9-23-12-20-15-5-3-2-4-14(15)17(23)25/h2-5,12-13H,6-11H2,1H3,(H,26,27)/t13-,19-/m0/s1
• InChIKey: FARNMCXPMHJCAA-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-[2-(4-oxoquinazolin-3-yl)acetyl]-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(4-oxoquinazolin-3(4H)-yl)acetyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6149518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.005798
• LogD (pH = 7.4): -3.0089993
• Log P: -3.004574
• 摩尔折射率: 99.8657 cm^3
• 极化性: 37.099014 Å^3
• 极化表面积: 93.52 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3