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

• ChemBase编号: 470767
• 分子式: C15H20FN5O2
• 平均质量: 321.3500032
• 单一同位素质量: 321.16010313
• SMILES: [C@]12([C@@H](CN(c3nc(c(cn3)F)NC)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)c1ncc(c(n1)NC)F)C(=O)O
• InChI: InChI=1S/C15H20FN5O2/c1-3-4-20-6-10-7-21(9-15(10,8-20)13(22)23)14-18-5-11(16)12(17-2)19-14/h3,5,10H,1,4,6-9H2,2H3,(H,22,23)(H,17,18,19)/t10-,15-/m1/s1
• InChIKey: OSDKBDTYYRHXRW-MEBBXXQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.012912
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.805954
• LogD (pH = 7.4): -1.7059633
• Log P: -1.7023617
• 摩尔折射率: 86.6529 cm^3
• 极化性: 31.17949 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.15
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5