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

• ChemBase编号: 478700
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: [C@@]12([C@H](CN(C(=O)c3cscc3)C1)CN(C2)Cc1c(nn(c1)C)C)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cscc1)C(=O)O)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-14(5-20(2)19-12)6-21-7-15-8-22(11-18(15,10-21)17(24)25)16(23)13-3-4-26-9-13/h3-5,9,15H,6-8,10-11H2,1-2H3,(H,24,25)/t15-,18-/m0/s1
• InChIKey: MPXAFLPPAABHFH-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4377515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1384923
• LogD (pH = 7.4): -2.1473336
• Log P: -2.1366785
• 摩尔折射率: 109.8127 cm^3
• 极化性: 37.145576 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4