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

• ChemBase编号: 763706
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1cc(sc1)CCC)C2)CCc1ncccc1
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C20H23N3O3S/c1-2-5-16-10-14(13-27-16)19(24)22-11-17-18(12-22)26-20(25)23(17)9-7-15-6-3-4-8-21-15/h3-4,6,8,10,13,17-18H,2,5,7,9,11-12H2,1H3/t17-,18+/m0/s1
• InChIKey: BJHOUDKYZBGSIR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(5-propylthiophene-3-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(5-propylthiophene-3-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-propyl-3-thienyl)carbonyl]-3-(2-pyridin-2-ylethyl)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): 3.0093093
• LogD (pH = 7.4): 3.0526936
• Log P: 3.053278
• 摩尔折射率: 102.1661 cm^3
• 极化性: 39.342697 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.37
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6