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

• ChemBase编号: 772557
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1sc(nc1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-20(2)17-19-7-15(25-17)10-21-8-13-9-22(14-5-3-4-6-14)12-18(13,11-21)16(23)24/h7,13-14H,3-6,8-12H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: UPJGLPSEMCXLFA-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8753085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3723924
• LogD (pH = 7.4): -0.8539495
• Log P: -0.62708247
• 摩尔折射率: 99.5779 cm^3
• 极化性: 38.26454 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.21
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5