{1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate

• ChemBase编号: 1628
• 分子式: C23H29FN4O4
• 平均质量: 444.4991632
• 单一同位素质量: 444.21728365
• SMILES: CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
• Canonical SMILES: CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC1(CCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
• InChIKey: QTPYRNAKLBXKNP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate
• IUPAC传统名: {1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(2H-pyrazol-3-yl)carbamoyl]hexan-2-yl]carbamate
• 别名: [1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate

登记号

• PubChem SID: 46504927; 160965085
• PubChem CID: 5288259

理论计算性质

JChem

• Acid pKa: 11.904179
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.7122035
• LogD (pH = 7.4): 4.71229
• Log P: 4.712304
• 摩尔折射率: 117.7082 cm^3
• 极化性: 44.693504 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.92
• LOG S: -5.0
• 溶解度: 4.46e-03 g/l

详细说明

DrugBank - DB01858

Drug information: experimental