(3aR,6aR)-2-methanesulfonyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 683875
• 分子式: C12H20N6O4S
• 平均质量: 344.39
• 单一同位素质量: 344.12667415
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCCn1nnnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)CCCn1cnnn1
• InChI: InChI=1S/C12H20N6O4S/c1-23(21,22)18-6-10-5-16(7-12(10,8-18)11(19)20)3-2-4-17-9-13-14-15-17/h9-10H,2-8H2,1H3,(H,19,20)/t10-,12-/m1/s1
• InChIKey: YIIVKUXWHLXTNG-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.58
• LOG S: -4.6
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 1

JChem

• 摩尔折射率: 93.9609 cm^3
• 极化性: 31.708614 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.7181745
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -5.3210797
• LogD (pH = 7.4): -5.3267903
• Log P: -5.320848