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

• ChemBase编号: 695850
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1sc(nc1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-21(2)18-20-8-16(26-18)11-22-9-14-10-23(15-6-4-3-5-7-15)13-19(14,12-22)17(24)25/h8,14-15H,3-7,9-13H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: QBWHFDXRGXBJNB-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-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: 2.927465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9384358
• LogD (pH = 7.4): -0.41395554
• Log P: -0.1805385
• 摩尔折射率: 104.1789 cm^3
• 极化性: 40.100098 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: 2.06
• LOG S: -5.79
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5