N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 757455
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)F)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H23FN4O2/c1-2-22-20(27)18-11-16(24-19(26)17-5-3-4-10-23-17)13-25(18)12-14-6-8-15(21)9-7-14/h3-10,16,18H,2,11-13H2,1H3,(H,22,27)(H,24,26)/t16-,18+/m1/s1
• InChIKey: VFELNKPEVWBYJN-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(4-fluorobenzyl)pyrrolidin-3-yl]pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.270413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8784302
• LogD (pH = 7.4): 1.4954771
• Log P: 1.5132425
• 摩尔折射率: 100.2163 cm^3
• 极化性: 38.27865 Å^3
• 极化表面积: 74.33 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: 0.51
• LOG S: -2.34
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6