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

• ChemBase编号: 567375
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C18H29N5O2/c1-5-22(6-2)18(25)16-9-14(12-23(16)11-13(3)4)21-17(24)15-10-19-7-8-20-15/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: XTHZEGVJNVOVSW-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.616713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8119763
• LogD (pH = 7.4): -0.14546295
• Log P: 0.25318223
• 摩尔折射率: 96.6199 cm^3
• 极化性: 37.337135 Å^3
• 极化表面积: 78.43 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: 0.75
• LOG S: -2.37
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7