1-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-3-methylphenyl)-1H-pyrazole

• ChemBase编号: 527911
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C18H24N4/c1-14-10-17(22-8-3-7-19-22)5-4-15(14)11-21-12-16-6-9-20(2)18(16)13-21/h3-5,7-8,10,16,18H,6,9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: RJFWPFBBSQMACU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-3-methylphenyl)-1H-pyrazole
• IUPAC传统名: 1-(4-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-3-methylphenyl)pyrazole
• 别名: (3aS*,6aS*)-1-methyl-5-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4016882
• LogD (pH = 7.4): -0.04442353
• Log P: 2.4865196
• 摩尔折射率: 91.2741 cm^3
• 极化性: 35.53612 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.85
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3