(3aS,6aS)-2-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 583002
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C16H17N5O3/c22-14(13-7-18-19-21(13)12-4-2-1-3-5-12)20-8-11-6-17-9-16(11,10-20)15(23)24/h1-5,7,11,17H,6,8-10H2,(H,23,24)/t11-,16-/m0/s1
• InChIKey: KMDYMYRVCXVMDO-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7873194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7021844
• LogD (pH = 7.4): -2.7015715
• Log P: -2.7015383
• 摩尔折射率: 85.9009 cm^3
• 极化性: 32.88785 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.98
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 3