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

• ChemBase编号: 710909
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(oc1)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1coc(n1)C)C(=O)O
• InChI: InChI=1S/C14H21N3O5S/c1-3-23(20,21)17-5-11-4-16(6-12-7-22-10(2)15-12)8-14(11,9-17)13(18)19/h7,11H,3-6,8-9H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: DHAKZYCALUNZRS-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.190108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.111193
• LogD (pH = 7.4): -4.4244967
• Log P: -4.1102266
• 摩尔折射率: 81.6428 cm^3
• 极化性: 32.55355 Å^3
• 极化表面积: 103.95 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: -0.33
• LOG S: -4.8
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4