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

• ChemBase编号: 580115
• 分子式: C15H19ClN2O2
• 平均质量: 294.77656
• 单一同位素质量: 294.11350554
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H19ClN2O2/c1-17-5-4-11-8-18(9-13(11)17)15(20)7-10-2-3-14(19)12(16)6-10/h2-3,6,11,13,19H,4-5,7-9H2,1H3/t11-,13+/m0/s1
• InChIKey: FDDOLQGOISSOIX-WCQYABFASA-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-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: 2-chloro-4-{2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.835029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.413366
• LogD (pH = 7.4): 0.21272978
• Log P: 0.5210811
• 摩尔折射率: 79.0374 cm^3
• 极化性: 30.681122 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.85
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2