(3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 483727
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nc(nc(c1)C)N)C2)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H22FN5O2/c1-12-9-17(23-18(21)22-12)24-10-15-16(11-24)27-19(26)25(15)8-2-3-13-4-6-14(20)7-5-13/h4-7,9,15-16H,2-3,8,10-11H2,1H3,(H2,21,22,23)/t15-,16+/m0/s1
• InChIKey: NUFCCQKCFCJMCD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(2-amino-6-methylpyrimidin-4-yl)-3-[3-(4-fluorophenyl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2-amino-6-methyl-4-pyrimidinyl)-3-[3-(4-fluorophenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 16.947033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1032265
• LogD (pH = 7.4): 2.1300554
• Log P: 2.9751863
• 摩尔折射率: 100.2036 cm^3
• 极化性: 37.070263 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.56
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5