(3aS,6aS)-2-(dimethylcarbamoyl)-5-(6-methoxypyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 767625
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)c1cc(ncn1)OC)C(=O)O
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H21N5O4/c1-18(2)14(23)20-6-10-5-19(7-15(10,8-20)13(21)22)11-4-12(24-3)17-9-16-11/h4,9-10H,5-8H2,1-3H3,(H,21,22)/t10-,15-/m0/s1
• InChIKey: UTWVAUKLGBFXOG-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4467087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0862134
• LogD (pH = 7.4): -3.506366
• Log P: -1.5768127
• 摩尔折射率: 86.652 cm^3
• 极化性: 32.161346 Å^3
• 极化表面积: 99.1 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.19
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 3