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

• ChemBase编号: 390046
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1nc(c[nH]1)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H19ClN4O3/c1-11-8-20-16(21-11)17(24)22-9-14-15(10-22)26-18(25)23(14)6-5-12-3-2-4-13(19)7-12/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: IJSCSEDDKGCIMX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-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-[2-(3-chlorophenyl)ethyl]-5-(4-methyl-1H-imidazole-2-carbonyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-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): 1.9183816
• LogD (pH = 7.4): 1.920093
• Log P: 1.9201765
• 摩尔折射率: 95.442 cm^3
• 极化性: 36.6367 Å^3
• 极化表面积: 78.53 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: 2.04
• LOG S: -4.56
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4