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

• ChemBase编号: 317917
• 分子式: C13H21N5O4S
• 平均质量: 343.40194
• 单一同位素质量: 343.13142518
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1n(cnn1)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1nncn1C)C(=O)O
• InChI: InChI=1S/C13H21N5O4S/c1-3-23(21,22)18-5-10-4-17(6-11-15-14-9-16(11)2)7-13(10,8-18)12(19)20/h9-10H,3-8H2,1-2H3,(H,19,20)/t10-,13-/m0/s1
• InChIKey: OXQDCSDWYZNDHP-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.806865
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.037501
• LogD (pH = 7.4): -5.5628676
• Log P: -5.0247726
• 摩尔折射率: 84.4096 cm^3
• 极化性: 32.51111 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: -0.28
• LOG S: -4.84
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 4