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

• ChemBase编号: 857573
• 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)C)C1)CN(C2)Cc1c(onc1C)C)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)C
• InChI: InChI=1S/C14H21N3O5S/c1-9-12(10(2)22-15-9)6-16-4-11-5-17(23(3,20)21)8-14(11,7-16)13(18)19/h11H,4-8H2,1-3H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: QWFXQJHHDDDEHD-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2108102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1368246
• LogD (pH = 7.4): -4.177815
• Log P: -4.136819
• 摩尔折射率: 83.3257 cm^3
• 极化性: 32.48159 Å^3
• 极化表面积: 103.95 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: 7
• 质子供体: 1
• Log P: -0.03
• LOG S: -5.06
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3