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

• ChemBase编号: 481079
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1c(ncs1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1scnc1C
• InChI: InChI=1S/C17H25N3O2S/c1-12-15(23-11-18-12)8-19-6-13-7-20(14-4-2-3-5-14)10-17(13,9-19)16(21)22/h11,13-14H,2-10H2,1H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: KEYHOFGIHFFGSE-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0432162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2853777
• LogD (pH = 7.4): -1.6429338
• Log P: -1.2888492
• 摩尔折射率: 90.2675 cm^3
• 极化性: 35.202175 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4