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

• ChemBase编号: 745102
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccncc2)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H26N4O2/c1-4-20-18(24)16-11-15(12-22(16)10-7-13(2)3)21-17(23)14-5-8-19-9-6-14/h5-9,15-16H,4,10-12H2,1-3H3,(H,20,24)(H,21,23)/t15-,16+/m1/s1
• InChIKey: ASNLCEBGBSQMSO-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.215977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5563845
• LogD (pH = 7.4): 0.5507229
• Log P: 0.62146324
• 摩尔折射率: 94.8775 cm^3
• 极化性: 36.12831 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: 0.59
• LOG S: -2.11
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6