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

• ChemBase编号: 448022
• 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(cc(n1)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)nc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-13-7-14(2)21-17(20-13)10-22-8-15-9-23(16-3-5-26-6-4-16)12-19(15,11-22)18(24)25/h7,15-16H,3-6,8-12H2,1-2H3,(H,24,25)/t15-,19-/m0/s1
• InChIKey: VHQZXJAFAPWUAS-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(4,6-dimethylpyrimidin-2-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: 2.4368682
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1663554
• LogD (pH = 7.4): -2.8317783
• Log P: -2.8262477
• 摩尔折射率: 98.1038 cm^3
• 极化性: 38.09898 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.47
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4