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

• ChemBase编号: 793938
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNC(=O)c1[nH]nnc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C16H20FN5O2/c1-22-11(9-23)6-10(7-18-16(24)14-8-19-21-20-14)15(22)12-4-2-3-5-13(12)17/h2-5,8,10-11,15,23H,6-7,9H2,1H3,(H,18,24)(H,19,20,21)/t10-,11+,15-/m1/s1
• InChIKey: YHCCEOVKCUYMQM-JRPNMDOOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.0417643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0399184
• LogD (pH = 7.4): -1.4148543
• Log P: -1.4479454
• 摩尔折射率: 87.986 cm^3
• 极化性: 32.743988 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.18
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5