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

• ChemBase编号: 694654
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@@H]2[C@H](C1)CCN2C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-22-8-7-20-14(9-12(2)17-20)16(21)19-10-13-5-6-18(3)15(13)11-19/h9,13,15H,4-8,10-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: YFNLAFQDIOWQAK-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7225115
• LogD (pH = 7.4): -0.9535309
• Log P: 0.032939103
• 摩尔折射率: 97.3648 cm^3
• 极化性: 32.693417 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5