N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-2-cyclopentyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 455108
• 分子式: C30H33ClFN3O2
• 平均质量: 522.0533232
• 单一同位素质量: 521.22453321
• SMILES: n1c(c(CN(C(=O)CC2CCCC2)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1CCCC1)CCCN1CCCC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C30H33ClFN3O2/c31-25-9-3-8-23(18-25)30-24(17-22-11-12-26(32)19-27(22)33-30)20-35(29(37)16-21-6-1-2-7-21)15-5-14-34-13-4-10-28(34)36/h3,8-9,11-12,17-19,21H,1-2,4-7,10,13-16,20H2
• InChIKey: OSJRIQKFRCTOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-2-cyclopentyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-2-cyclopentyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-2-cyclopentyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4688625
• LogD (pH = 7.4): 5.469048
• Log P: 5.4690504
• 摩尔折射率: 143.8059 cm^3
• 极化性: 57.982147 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.98
• LOG S: -6.41
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 9