(3aR,6aR)-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 703999
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)C)N(C)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H29N5O3/c1-13-8-16(21-18(20-13)22(2)3)24-10-14-9-23(15-4-6-27-7-5-15)11-19(14,12-24)17(25)26/h8,14-15H,4-7,9-12H2,1-3H3,(H,25,26)/t14-,19-/m1/s1
• InChIKey: JDURUKOZMZANLX-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.167114
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.567499
• LogD (pH = 7.4): -2.2611103
• Log P: -1.8619623
• 摩尔折射率: 104.5756 cm^3
• 极化性: 38.94946 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.84
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4