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

• ChemBase编号: 568180
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]nc(n1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H25N5O3/c1-11-18-14(20-19-11)8-21-6-13-7-22(10-17(13,9-21)16(24)25)15(23)12-4-2-3-5-12/h12-13H,2-10H2,1H3,(H,24,25)(H,18,19,20)/t13-,17-/m0/s1
• InChIKey: VNBSUKFJWCFUJD-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1089864
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3522987
• LogD (pH = 7.4): -2.7115636
• Log P: -2.3495915
• 摩尔折射率: 91.9556 cm^3
• 极化性: 34.93841 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.34
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4