(3aS,6aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-pentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 502933
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1c([nH]nc1C)C)CN(C2)CCCCC)C(=O)O
• Canonical SMILES: CCCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C19H30N4O3/c1-4-5-6-7-22-9-15-10-23(12-19(15,11-22)18(25)26)17(24)8-16-13(2)20-21-14(16)3/h15H,4-12H2,1-3H3,(H,20,21)(H,25,26)/t15-,19-/m0/s1
• InChIKey: YKDZSIUNHRGAGL-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-pentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-pentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-pentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9686763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.826593
• LogD (pH = 7.4): -1.81956
• Log P: -1.8193288
• 摩尔折射率: 100.554 cm^3
• 极化性: 38.258774 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7