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

• ChemBase编号: 419782
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1scnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cncs1)C(=O)O)N(C)C
• InChI: InChI=1S/C14H20N4O3S/c1-16(2)13(21)18-5-10-4-17(6-11-3-15-9-22-11)7-14(10,8-18)12(19)20/h3,9-10H,4-8H2,1-2H3,(H,19,20)/t10-,14-/m0/s1
• InChIKey: JKZDXHOHGIVDQE-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4303184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4221113
• LogD (pH = 7.4): -3.4474041
• Log P: -3.4208717
• 摩尔折射率: 82.0041 cm^3
• 极化性: 31.408539 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.68
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3