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

• ChemBase编号: 401227
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N1(C(=O)c2n(cnc2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1cncn1C
• InChI: InChI=1S/C18H19ClN4O3/c1-21-11-20-8-14(21)17(24)22-9-15-16(10-22)26-18(25)23(15)6-5-12-3-2-4-13(19)7-12/h2-4,7-8,11,15-16H,5-6,9-10H2,1H3/t15-,16+/m0/s1
• InChIKey: QZXQRYHDAMIZFK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4446588
• LogD (pH = 7.4): 1.5531887
• Log P: 1.5549387
• 摩尔折射率: 96.1475 cm^3
• 极化性: 36.627865 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.9
• LOG S: -2.7
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4