(3aR,6aR)-2-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 390023
• 分子式: C15H20FN5O2
• 平均质量: 321.3500032
• 单一同位素质量: 321.16010313
• SMILES: n1c(N2C[C@]3([C@@H](C2)CNC3)C(=O)O)ncc(c1N1CCCC1)F
• Canonical SMILES: OC(=O)[C@]12CNC[C@@H]2CN(C1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C15H20FN5O2/c16-11-6-18-14(19-12(11)20-3-1-2-4-20)21-7-10-5-17-8-15(10,9-21)13(22)23/h6,10,17H,1-5,7-9H2,(H,22,23)/t10-,15-/m1/s1
• InChIKey: BVAFZMDWUHADLQ-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7912433
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6332996
• LogD (pH = 7.4): -1.5119921
• Log P: -1.5108981
• 摩尔折射率: 83.9713 cm^3
• 极化性: 30.721474 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 2.35
• LOG S: -5.62
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3