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

• ChemBase编号: 605580
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C19H21FN4O3/c1-12-9-21-17(22-12)18(25)23-10-15-16(11-23)27-19(26)24(15)8-2-3-13-4-6-14(20)7-5-13/h4-7,9,15-16H,2-3,8,10-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: HBZVAFCSIYFVSD-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.236919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9016075
• LogD (pH = 7.4): 1.903319
• Log P: 1.9034024
• 摩尔折射率: 95.4546 cm^3
• 极化性: 36.28566 Å^3
• 极化表面积: 78.53 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: 1.85
• LOG S: -4.67
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5