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

• ChemBase编号: 834931
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: Cc1scc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H25N3O3S/c1-12-18-14(9-24-12)8-19-6-13-7-20(15-2-4-23-5-3-15)11-17(13,10-19)16(21)22/h9,13,15H,2-8,10-11H2,1H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: FIZWOJOYMJQZBB-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.684926
• LogD (pH = 7.4): -2.7761652
• Log P: -2.7367272
• 摩尔折射率: 91.8727 cm^3
• 极化性: 35.925 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.9
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4