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

• ChemBase编号: 386563
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncccc2)C1)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-2-22-21(27)19-14-17(24-20(26)18-10-6-7-12-23-18)15-25(19)13-11-16-8-4-3-5-9-16/h3-10,12,17,19H,2,11,13-15H2,1H3,(H,22,27)(H,24,26)/t17-,19+/m1/s1
• InChIKey: MJIKXVJKBCKTHM-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(2-phenylethyl)pyrrolidin-3-yl]pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.571116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16061379
• LogD (pH = 7.4): 1.5168427
• Log P: 1.6592017
• 摩尔折射率: 104.7549 cm^3
• 极化性: 40.365593 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.88
• LOG S: -2.62
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7