1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one

• ChemBase编号: 768492
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)Cc2ccc(cc2)C(C)C)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CC(c1ccc(cc1)CC(=O)N1C[C@@H]2[C@H](C1)CCN2C)C
• InChI: InChI=1S/C18H26N2O/c1-13(2)15-6-4-14(5-7-15)10-18(21)20-11-16-8-9-19(3)17(16)12-20/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: BAKFHTXTAMPJPK-DLBZAZTESA-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]-2-[4-(propan-2-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(4-isopropylphenyl)ethanone
• 别名: (3aS,6aS)-5-[(4-isopropylphenyl)acetyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5395695
• LogD (pH = 7.4): 1.1725848
• Log P: 2.46905
• 摩尔折射率: 86.4425 cm^3
• 极化性: 33.636833 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3