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

• ChemBase编号: 338600
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(cc(n1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc(C)cc(n1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C17H25N5O3/c1-11-5-12(2)19-14(18-11)8-21-6-13-7-22(16(25)20(3)4)10-17(13,9-21)15(23)24/h5,13H,6-10H2,1-4H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: MRRVXFLCGVMPCE-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0972686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.080717
• LogD (pH = 7.4): -3.4717047
• Log P: -3.0761592
• 摩尔折射率: 92.3696 cm^3
• 极化性: 35.31087 Å^3
• 极化表面积: 89.87 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: 1.03
• LOG S: -2.61
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3