(3aR,6aR)-2-(dimethyl-1,3-thiazole-5-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 525607
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(nc(s3)C)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C18H25N3O4S/c1-11-15(26-12(2)19-11)16(22)21-8-13-7-20(14-3-5-25-6-4-14)9-18(13,10-21)17(23)24/h13-14H,3-10H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: NESNINKIVCBPBA-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.199498
• LogD (pH = 7.4): -3.196005
• Log P: -3.1960227
• 摩尔折射率: 97.0996 cm^3
• 极化性: 37.239742 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.5010536

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.26
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3