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

• ChemBase编号: 344001
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1ncc(nc1)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H19ClN4O3/c1-12-8-22-15(9-21-12)18(25)23-10-16-17(11-23)27-19(26)24(16)6-5-13-3-2-4-14(20)7-13/h2-4,7-9,16-17H,5-6,10-11H2,1H3/t16-,17+/m0/s1
• InChIKey: AQLCWYRROPZWMK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6116056
• LogD (pH = 7.4): 1.6116071
• Log P: 1.6116071
• 摩尔折射率: 98.3242 cm^3
• 极化性: 38.016563 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.11
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4