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

• ChemBase编号: 676331
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnccc2)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C19H30N4O2/c1-5-22(6-2)19(25)17-10-16(13-23(17)12-14(3)4)21-18(24)15-8-7-9-20-11-15/h7-9,11,14,16-17H,5-6,10,12-13H2,1-4H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: ZTEIZXHFMNKMIM-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.930044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1079377
• LogD (pH = 7.4): 0.60283124
• Log P: 1.0850043
• 摩尔折射率: 99.1488 cm^3
• 极化性: 38.21165 Å^3
• 极化表面积: 65.54 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: 1.34
• LOG S: -2.87
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7