2-ethyl-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 757329
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNC(=O)c1cnc(nc1)CC)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C20H25FN4O2/c1-3-18-22-10-14(11-23-18)20(27)24-9-13-8-15(12-26)25(2)19(13)16-6-4-5-7-17(16)21/h4-7,10-11,13,15,19,26H,3,8-9,12H2,1-2H3,(H,24,27)/t13-,15+,19-/m1/s1
• InChIKey: DDQGGZSVPWTVFG-FRIZHTMISA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.193031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8443764
• LogD (pH = 7.4): 0.9268719
• Log P: 1.6067656
• 摩尔折射率: 101.9797 cm^3
• 极化性: 38.563923 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6