(3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 405567
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1N)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H24N4O3/c19-15-13(5-2-6-20-15)7-21-8-14-9-22(16(23)12-3-1-4-12)11-18(14,10-21)17(24)25/h2,5-6,12,14H,1,3-4,7-11H2,(H2,19,20)(H,24,25)/t14-,18-/m0/s1
• InChIKey: SLJPSQYOMXVAQR-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-cyclobutanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2-amino-3-pyridinyl)methyl]-5-(cyclobutylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2156448
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.611776
• LogD (pH = 7.4): -2.5720034
• Log P: -2.5631125
• 摩尔折射率: 93.3987 cm^3
• 极化性: 35.605167 Å^3
• 极化表面积: 99.76 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: 0.42
• LOG S: -2.07
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4