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

• ChemBase编号: 729701
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: [C@]12([C@@H](CN(c3c(c(ncn3)CC)F)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: CCc1ncnc(c1F)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H25FN4O3/c1-2-14-15(19)16(21-11-20-14)23-8-12-7-22(13-3-5-26-6-4-13)9-18(12,10-23)17(24)25/h11-13H,2-10H2,1H3,(H,24,25)/t12-,18-/m1/s1
• InChIKey: BFFCFTHQDDHOPL-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(6-ethyl-5-fluoropyrimidin-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: 3.0552397
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8234022
• LogD (pH = 7.4): -1.7865337
• Log P: -1.7864418
• 摩尔折射率: 95.0443 cm^3
• 极化性: 35.700844 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.54
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4