(3aS,6aS)-2-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 380383
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [C@@]12([C@H](CN(c3nc(nc4c3CCC4)c3ccccc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)c1nc(nc2c1CCC2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N4O2/c1-24-10-15-11-25(13-21(15,12-24)20(26)27)19-16-8-5-9-17(16)22-18(23-19)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,26,27)/t15-,21-/m0/s1
• InChIKey: QSYLWZCMGWWSMH-BTYIYWSLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1988218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1721457
• LogD (pH = 7.4): 0.51105994
• Log P: 0.5067122
• 摩尔折射率: 115.0025 cm^3
• 极化性: 39.89778 Å^3
• 极化表面积: 69.56 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: 2.57
• LOG S: -6.12
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3