1-[2-(2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-6-methoxyphenoxy)ethyl]-1H-imidazole

• ChemBase编号: 790051
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)C[C@@H]2[C@H](C1)CN(C2)C
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C20H28N4O2/c1-22-10-17-13-24(14-18(17)11-22)12-16-4-3-5-19(25-2)20(16)26-9-8-23-7-6-21-15-23/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+
• InChIKey: HGJJZVRCXPCSHR-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-6-methoxyphenoxy)ethyl]-1H-imidazole
• IUPAC传统名: 1-[2-(2-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-6-methoxyphenoxy)ethyl]imidazole
• 别名: (3aR*,6aS*)-2-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-5-methyloctahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.249638
• LogD (pH = 7.4): -1.5340217
• Log P: 1.07905
• 摩尔折射率: 103.0771 cm^3
• 极化性: 39.858566 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.66
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7