1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 604885
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H26N2O2/c1-19-11-10-15-12-20(13-17(15)19)18(21)5-3-4-14-6-8-16(22-2)9-7-14/h6-9,15,17H,3-5,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: HMWIBSPZGAMXCM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (3aS,6aS)-5-[4-(4-methoxyphenyl)butanoyl]-1-methyloctahydropyrrolo[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): -1.0324062
• LogD (pH = 7.4): 0.6875062
• Log P: 1.9555068
• 摩尔折射率: 87.9169 cm^3
• 极化性: 34.379524 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5