(2S)-1-{[3-(4-cyclopentyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 462947
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1cc(CN2[C@H](C(=O)NCC)CCC2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCCC1
• InChI: InChI=1S/C23H30N4O2/c1-2-24-23(29)20-11-6-12-27(20)15-16-7-5-10-18(13-16)22-25-19(14-21(28)26-22)17-8-3-4-9-17/h5,7,10,13-14,17,20H,2-4,6,8-9,11-12,15H2,1H3,(H,24,29)(H,25,26,28)/t20-/m0/s1
• InChIKey: TTYWLXKVVMCQKJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-(4-cyclopentyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[3-(4-cyclopentyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S)-1-[3-(4-cyclopentyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.083498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.578864
• LogD (pH = 7.4): 2.247238
• Log P: 2.4927702
• 摩尔折射率: 115.6158 cm^3
• 极化性: 43.8591 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.61
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6