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

• ChemBase编号: 542784
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(c(cn1)C)N)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C18H20ClN5O2/c1-11-8-21-17(22-16(11)20)23-9-14-15(10-23)26-18(25)24(14)6-5-12-3-2-4-13(19)7-12/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H2,20,21,22)/t14-,15+/m0/s1
• InChIKey: JERSFNLUESDEHE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.242817
• LogD (pH = 7.4): 3.267908
• Log P: 3.3740115
• 摩尔折射率: 100.6407 cm^3
• 极化性: 37.42695 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.97
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4