2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-1-(4-methoxyphenyl)-1H-imidazole

• ChemBase编号: 601225
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H24N4O/c1-20-9-7-14-11-21(12-17(14)20)13-18-19-8-10-22(18)15-3-5-16(23-2)6-4-15/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: CBQQSOOMGKDGQQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-1-(4-methoxyphenyl)-1H-imidazole
• IUPAC传统名: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-1-(4-methoxyphenyl)imidazole
• 别名: (3aS,6aS)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-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): -1.9865847
• LogD (pH = 7.4): -0.2894067
• Log P: 1.5659393
• 摩尔折射率: 101.6098 cm^3
• 极化性: 36.269653 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.16
• LOG S: -2.31
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4