N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propan-2-yloxy)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 744053
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccncc2)C1)C(=O)COC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC(C)C)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H26N4O4/c1-4-20-18(25)15-9-14(10-22(15)16(23)11-26-12(2)3)21-17(24)13-5-7-19-8-6-13/h5-8,12,14-15H,4,9-11H2,1-3H3,(H,20,25)(H,21,24)/t14-,15-/m0/s1
• InChIKey: BSJDWWZRYDOKPZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propan-2-yloxy)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-isopropoxyacetyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(isopropoxyacetyl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.190896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91672826
• LogD (pH = 7.4): -0.91366637
• Log P: -0.9136271
• 摩尔折射率: 95.6513 cm^3
• 极化性: 36.81109 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.8
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7