3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-methyl-5-(thiophen-2-yl)-1H-pyrazole

• ChemBase编号: 550481
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cc(n(n1)C)c1cccs1
• InChI: InChI=1S/C16H20N4OS/c1-18-6-5-11-9-20(10-14(11)18)16(21)12-8-13(19(2)17-12)15-4-3-7-22-15/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3/t11-,14+/m0/s1
• InChIKey: OUXWOOQBCMIVLO-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-methyl-5-(thiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-methyl-5-(thiophen-2-yl)pyrazole
• 别名: (3aS,6aS)-1-methyl-5-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}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): -1.2556982
• LogD (pH = 7.4): 0.51829356
• Log P: 1.4019603
• 摩尔折射率: 98.6353 cm^3
• 极化性: 34.303814 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2