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

• ChemBase编号: 830842
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc([nH]c1)C)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-21-9-16(22-13)10-23-11-17-18(12-23)26-19(25)24(17)8-2-3-14-4-6-15(20)7-5-14/h4-7,9,17-18H,2-3,8,10-12H2,1H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: XOQCJMODOONWJK-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0619783
• LogD (pH = 7.4): 2.1354258
• Log P: 2.2424283
• 摩尔折射率: 94.9753 cm^3
• 极化性: 36.732258 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.17
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6