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

• ChemBase编号: 643402
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnccc2)C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H26N4O3S/c1-4-21(5-2)18(25)15-9-14(11-22(15)16(23)12-26-3)20-17(24)13-7-6-8-19-10-13/h6-8,10,14-15H,4-5,9,11-12H2,1-3H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: PXALRVVXBPAWCZ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32391113
• LogD (pH = 7.4): -0.31889442
• Log P: -0.31882986
• 摩尔折射率: 102.156 cm^3
• 极化性: 39.15433 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.27
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7