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

• ChemBase编号: 618937
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(c1nc(cc(n1)C)C1CCC1)C2)C(=O)O
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H27N5O3/c1-12-7-15(13-5-4-6-13)21-17(20-12)23-8-14-9-24(18(27)22(2)3)11-19(14,10-23)16(25)26/h7,13-14H,4-6,8-11H2,1-3H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: PIJZYIUHDVKJGB-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.68002033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65523946
• LogD (pH = 7.4): -2.244132
• Log P: -0.099983044
• 摩尔折射率: 100.691 cm^3
• 极化性: 37.8874 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3