N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 717930
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2ccncc2)C1)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1ccncc1)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-23(4-2)20(26)18-11-17(13-24(18)12-15-7-10-27-14-15)22-19(25)16-5-8-21-9-6-16/h5-10,14,17-18H,3-4,11-13H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: YOFOVRSQNDZPKE-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(diethylamino)carbonyl]-1-(3-furylmethyl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.255715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24007645
• LogD (pH = 7.4): 0.6647432
• Log P: 0.7054198
• 摩尔折射率: 102.5306 cm^3
• 极化性: 39.158134 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 0.27
• LOG S: -3.44
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7