(3aR,6aR)-2-methanesulfonyl-5-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 864932
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1n(cnn1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H23N5O4S/c1-10(2)19-9-15-16-12(19)6-17-4-11-5-18(24(3,22)23)8-14(11,7-17)13(20)21/h9-11H,4-8H2,1-3H3,(H,20,21)/t11-,14-/m1/s1
• InChIKey: VGMBIGDYNSGKJI-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.874476
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7849603
• LogD (pH = 7.4): -5.2328773
• Log P: -4.777078
• 摩尔折射率: 88.7046 cm^3
• 极化性: 34.332134 Å^3
• 极化表面积: 108.63 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: 7
• 质子供体: 1
• Log P: 0.07
• LOG S: -5.25
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 4