(3aS,6aR)-3-cyclopentyl-5-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 845307
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(cc(n2nccc2)cc1)C)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-15-11-18(24-10-4-9-22-24)8-7-16(15)12-23-13-19-20(14-23)27-21(26)25(19)17-5-2-3-6-17/h4,7-11,17,19-20H,2-3,5-6,12-14H2,1H3/t19-,20+/m0/s1
• InChIKey: CUPXVKHOZLPVCV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-cyclopentyl-5-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-cyclopentyl-5-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-cyclopentyl-5-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]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): 1.6379471
• LogD (pH = 7.4): 3.2206638
• Log P: 3.5098987
• 摩尔折射率: 103.7331 cm^3
• 极化性: 40.662582 Å^3
• 极化表面积: 50.6 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: 3.71
• LOG S: -3.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4