(3aS,6aR)-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 854572
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cn(nc1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-23-12-16(10-21-23)11-22-13-18-19(14-22)27-20(25)24(18)9-8-15-4-6-17(26-2)7-5-15/h4-7,10,12,18-19H,3,8-9,11,13-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: QVISBPOYJRZWOB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]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): 1.2655463
• LogD (pH = 7.4): 2.1567073
• Log P: 2.1960878
• 摩尔折射率: 113.3998 cm^3
• 极化性: 39.55896 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.36
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5