1-cyclopentyl-4-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 631538
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C(=O)C1CN(C(=O)C1)C1CCCC1)C2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H24FN3O2/c22-14-5-6-18-16(10-14)17-12-24(8-7-19(17)23-18)21(27)13-9-20(26)25(11-13)15-3-1-2-4-15/h5-6,10,13,15,23H,1-4,7-9,11-12H2
• InChIKey: XLZWNKCRORMXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.586703
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7149552
• LogD (pH = 7.4): 1.7149553
• Log P: 1.7149553
• 摩尔折射率: 100.4823 cm^3
• 极化性: 39.352184 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2