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

• ChemBase编号: 495441
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(Cc1c(c3c(ccc(c3)C)C)n[nH]c1)C2)C1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1)C
• InChI: InChI=1S/C22H28N4O2/c1-14-7-8-15(2)18(9-14)21-16(10-23-24-21)11-25-12-19-20(13-25)28-22(27)26(19)17-5-3-4-6-17/h7-10,17,19-20H,3-6,11-13H2,1-2H3,(H,23,24)/t19-,20+/m0/s1
• InChIKey: VPQKSCJOPWIIMK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-cyclopentyl-5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-cyclopentyl-5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-cyclopentyl-5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 14.486618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7097616
• LogD (pH = 7.4): 4.111955
• Log P: 4.274761
• 摩尔折射率: 108.8642 cm^3
• 极化性: 43.109455 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 3.8
• LOG S: -2.63
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4