N-[(3R,5S)-5-(diethylcarbamoyl)-1-(pent-4-enoyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 643065
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ccncc2)C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccncc1
• InChI: InChI=1S/C20H28N4O3/c1-4-7-8-18(25)24-14-16(13-17(24)20(27)23(5-2)6-3)22-19(26)15-9-11-21-12-10-15/h4,9-12,16-17H,1,5-8,13-14H2,2-3H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: KGVXIIKUQDMQTG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(pent-4-enoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(pent-4-enoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-pent-4-enoylpyrrolidin-3-yl}isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.25549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35017943
• LogD (pH = 7.4): 0.3532414
• Log P: 0.3532807
• 摩尔折射率: 103.5488 cm^3
• 极化性: 39.511173 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8