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

• ChemBase编号: 649358
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(ncc1)CC)C(=O)O
• Canonical SMILES: CCc1nccc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-2-17-20-6-3-15(21-17)11-22-9-14-10-23(16-4-7-26-8-5-16)13-19(14,12-22)18(24)25/h3,6,14,16H,2,4-5,7-13H2,1H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: USTMESAQHVXZGS-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.306221
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2421157
• LogD (pH = 7.4): -2.4103966
• Log P: -2.3786407
• 摩尔折射率: 98.1392 cm^3
• 极化性: 38.175003 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.43
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5