(3aS,6aS)-2-benzyl-5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 826102
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: [C@@]12([C@H](CN(C1)Cc1nn(cc1Cl)C)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)Cl)CN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23ClN4O2/c1-22-10-16(20)17(21-22)11-24-9-15-8-23(7-14-5-3-2-4-6-14)12-19(15,13-24)18(25)26/h2-6,10,15H,7-9,11-13H2,1H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: GNHMLJWHLSKNTG-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-benzyl-5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-benzyl-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-benzyl-5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.564058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1740973
• LogD (pH = 7.4): -0.732169
• Log P: -0.72748196
• 摩尔折射率: 112.0689 cm^3
• 极化性: 39.085842 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -5.09
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5