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

• ChemBase编号: 711058
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1cc(cnc1)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C20H20ClN3O3/c1-13-7-15(10-22-9-13)19(25)23-11-17-18(12-23)27-20(26)24(17)6-5-14-3-2-4-16(21)8-14/h2-4,7-10,17-18H,5-6,11-12H2,1H3/t17-,18+/m0/s1
• InChIKey: YQXHQVUFIVCELH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(5-methylpyridine-3-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-methylpyridine-3-carbonyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-[(5-methylpyridin-3-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): 2.8106406
• LogD (pH = 7.4): 2.8252897
• Log P: 2.8254805
• 摩尔折射率: 101.3028 cm^3
• 极化性: 38.867374 Å^3
• 极化表面积: 62.74 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: 1.68
• LOG S: -3.45
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4