N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide

• ChemBase编号: 497436
• 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)c2cnc(c3cc(F)ccc3)cc2)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O2/c1-3-22-20(27)18-10-16(12-25(18)2)24-19(26)14-7-8-17(23-11-14)13-5-4-6-15(21)9-13/h4-9,11,16,18H,3,10,12H2,1-2H3,(H,22,27)(H,24,26)/t16-,18-/m0/s1
• InChIKey: YYANJQUAAJATNS-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-6-(3-fluorophenyl)nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.0018215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30281973
• LogD (pH = 7.4): 1.3719574
• Log P: 1.4359947
• 摩尔折射率: 100.7399 cm^3
• 极化性: 39.605186 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5