7-chloro-1-(3-hydroxypyrrolidine-1-carbonyl)-9H-fluoren-9-one

• ChemBase编号: 830904
• 分子式: C18H14ClNO3
• 平均质量: 327.76166
• 单一同位素质量: 327.06622099
• SMILES: c12C(=O)c3c(c2cccc1C(=O)N1CC(CC1)O)ccc(c3)Cl
• Canonical SMILES: OC1CCN(C1)C(=O)c1cccc2c1C(=O)c1c2ccc(c1)Cl
• InChI: InChI=1S/C18H14ClNO3/c19-10-4-5-12-13-2-1-3-14(16(13)17(22)15(12)8-10)18(23)20-7-6-11(21)9-20/h1-5,8,11,21H,6-7,9H2
• InChIKey: ZMZDHAATUSKCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-(3-hydroxypyrrolidine-1-carbonyl)-9H-fluoren-9-one
• IUPAC传统名: 7-chloro-1-(3-hydroxypyrrolidine-1-carbonyl)fluoren-9-one
• 别名: 7-chloro-1-[(3-hydroxy-1-pyrrolidinyl)carbonyl]-9H-fluoren-9-one

理论计算性质

JChem

• Acid pKa: 14.8268795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2667153
• LogD (pH = 7.4): 2.2667153
• Log P: 2.2667153
• 摩尔折射率: 88.2472 cm^3
• 极化性: 34.557976 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.18
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1