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

• ChemBase编号: 679782
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(c1nc(nc(c1)CCC)C)C2)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H27N5O3/c1-5-6-14-7-15(20-12(2)19-14)22-8-13-9-23(17(26)21(3)4)11-18(13,10-22)16(24)25/h7,13H,5-6,8-11H2,1-4H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: WKESBGCWAMPCMW-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9393516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1037425
• LogD (pH = 7.4): -1.6287969
• Log P: -1.0963906
• 摩尔折射率: 98.3191 cm^3
• 极化性: 36.768982 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4