4-{[(3aS,6aS)-3a-carboxy-5-(cyclohexylmethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 369292
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(n[nH]c1)C(=O)O)CN(C2)CC1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1C[C@H]2[C@@](C1)(CN(C2)CC1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c24-17(25)16-14(6-20-21-16)8-23-10-15-9-22(7-13-4-2-1-3-5-13)11-19(15,12-23)18(26)27/h6,13,15H,1-5,7-12H2,(H,20,21)(H,24,25)(H,26,27)/t15-,19-/m0/s1
• InChIKey: PCDFWZCQIORDHH-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3aS,6aS)-3a-carboxy-5-(cyclohexylmethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(3aS,6aS)-3a-carboxy-5-(cyclohexylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3-carboxy-1H-pyrazol-4-yl)methyl]-5-(cyclohexylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.256494
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8061736
• LogD (pH = 7.4): -4.0369396
• Log P: -3.8059297
• 摩尔折射率: 100.5869 cm^3
• 极化性: 38.536064 Å^3
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.85
• LOG S: -5.59
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6