N-[(3S,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 404946
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cnc(cc2)C)C1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1ccc(nc1)C)CC
• InChI: InChI=1S/C18H26N4O3/c1-5-21(6-2)18(25)16-9-15(11-22(16)13(4)23)20-17(24)14-8-7-12(3)19-10-14/h7-8,10,15-16H,5-6,9,11H2,1-4H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: ITRDEZWKDNIUMC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-acetyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}-6-methylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.233513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8304069
• LogD (pH = 7.4): -0.80141777
• Log P: -0.80103433
• 摩尔折射率: 94.2673 cm^3
• 极化性: 36.012177 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.07
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5