N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 644298
• 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)c2cnccc2)C1)Cc1occc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-23(4-2)20(26)18-11-16(13-24(18)14-17-8-6-10-27-17)22-19(25)15-7-5-9-21-12-15/h5-10,12,16,18H,3-4,11,13-14H2,1-2H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: HVDJXHFEBJISIY-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(2-furylmethyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.930041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34408522
• LogD (pH = 7.4): 0.582327
• Log P: 0.6254209
• 摩尔折射率: 102.4081 cm^3
• 极化性: 39.159534 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: 0.67
• LOG S: -2.47
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7